Heptafluorobutyric acid

Details

• Internal ID: d0c6e52e-b000-41ca-b67f-d97cdbf9d873
• Taxonomy: Organohalogen compounds > Alkyl halides > Alkyl fluorides > Perfluoroalkyl carboxylic acid and derivatives
• IUPAC Name: 2,2,3,3,4,4,4-heptafluorobutanoic acid
• SMILES (Canonical): C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
• SMILES (Isomeric): C(=O)(C(C(C(F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)
• InChI Key: YPJUNDFVDDCYIH-UHFFFAOYSA-N
• Popularity: 1,390 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄HF₇O₂
• Molecular Weight: 214.04 g/mol
• Exact Mass: 213.98647640 g/mol
• Topological Polar Surface Area (TPSA): 37.30 Ų
• XlogP: 2.20
• Atomic LogP (AlogP): 1.90
• H-Bond Acceptor: 1
• H-Bond Donor: 1
• Rotatable Bonds: 2

Synonyms

• 375-22-4
• Perfluorobutyric acid
• Heptafluorobutanoic acid
• Heptafluoro-1-butanoic acid
• Perfluoropropanecarboxylic acid
• BUTYRIC ACID, HEPTAFLUORO-
• Kyselina heptafluormaselna
• 12VHZ8L29I
• CHEBI:39426
• NSC-820
• H-0024
• heptafluorobutanoatato
• RefChem:860240
• PFBA perfluorobutanoic acid
• perfluorobutyric acid, sodium salt
• perfluorobutyric acid, potassium salt
• perfluorobutyric acid, silver (1+) salt
• 206-786-3
• HFBA
• Perfluorobutanoic acid
• Butanoic acid, heptafluoro-
• 2,2,3,3,4,4,4-Heptafluorobutanoic acid
• PFBA
• NSC 820
• Butanoic acid, 2,2,3,3,4,4,4-heptafluoro-
• DTXSID4059916
• MFCD00004171
• Kyselina heptafluormaselna [Czech]
• EINECS 206-786-3
• BRN 1426882
• heptafluoro-butyric acid
• WLN: QVXFFXFFXFFF
• Perfluoro-n-butanoic acid
• FLUORAD FC 23
• Heptafluoro-n-butyric acid
• IPC-PFFA-4
• Heptafluorobutyric acidHFBA
• UNII-12VHZ8L29I
• SCHEMBL37922
• 4-02-00-00810 (Beilstein Handbook Reference)
• Heptafluorobutyric acid, 98%
• SCHEMBL865497
• CHEMBL367680
• NSC820
• YPJUNDFVDDCYIH-UHFFFAOYSA-
• MSK9514
• DMSIAJLWJLMCBR-UHFFFAOYSA-N
• FC-23
• CS-B0896
• STR03803
• SBB008777
• STL280430
• AKOS000121488
• FH05926
• Heptafluorobutyric acid, >=99.0% (GC)
• 2,2,3,3,4,4,4-Heptafluoro-Butyric Acid
• A5713
• NS00000364
• Q0054
• 2,2,3,3,4,4,4-Heptafluorobutanoic acid #
• EN300-21059
• H11278
• F001269
• Q5732020
• Perfluorobutanoic acid 100 microg/mL in Acetonitrile
• Perfluorobutanoic acid 50 microg/mL in Methanol:Water
• F1980-0014
• Z104487404
• Heptafluorobutyric acid, for ion chromatography, >=99.5% (GC)
• InChI=1/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9903	99.03%
Caco-2	+	0.6535	65.35%
Blood Brain Barrier	+	0.9000	90.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.8405	84.05%
OATP2B1 inhibitior	-	0.8631	86.31%
OATP1B1 inhibitior	+	0.9720	97.20%
OATP1B3 inhibitior	+	0.9556	95.56%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	-	0.7978	79.78%
P-glycoprotein inhibitior	-	0.9628	96.28%
P-glycoprotein substrate	-	0.9910	99.10%
CYP3A4 substrate	-	0.7402	74.02%
CYP2C9 substrate	-	0.5888	58.88%
CYP2D6 substrate	-	0.8667	86.67%
CYP3A4 inhibition	-	0.9414	94.14%
CYP2C9 inhibition	-	0.8946	89.46%
CYP2C19 inhibition	-	0.9268	92.68%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.7736	77.36%
CYP2C8 inhibition	-	0.9722	97.22%
CYP inhibitory promiscuity	-	0.9940	99.40%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	+	0.6525	65.25%
Carcinogenicity (trinary)	Non-required	0.6984	69.84%
Eye corrosion	+	0.9891	98.91%
Eye irritation	+	0.9797	97.97%
Skin irritation	+	0.8756	87.56%
Skin corrosion	+	0.9684	96.84%
Ames mutagenesis	-	0.9700	97.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7642	76.42%
Micronuclear	+	0.5074	50.74%
Hepatotoxicity	-	0.5157	51.57%
skin sensitisation	+	0.4764	47.64%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.7876	78.76%
Mitochondrial toxicity	-	0.5912	59.12%
Nephrotoxicity	+	0.6789	67.89%
Acute Oral Toxicity (c)	II	0.6822	68.22%
Estrogen receptor binding	-	0.7479	74.79%
Androgen receptor binding	-	0.8728	87.28%
Thyroid receptor binding	-	0.6933	69.33%
Glucocorticoid receptor binding	-	0.8580	85.80%
Aromatase binding	-	0.6583	65.83%
PPAR gamma	-	0.6070	60.70%
Honey bee toxicity	-	0.9192	91.92%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	1.0000	100.00%
Fish aquatic toxicity	-	0.3831	38.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.35%	96.09%

Plants that contains it

• Terminalia chebula

Cross-Links

• PubChem: 9777
• NPASS: NPC259649
• LOTUS: LTS0223717
• wikiData: Q5732020