4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

C5H4F6O2 — CID 2782190

IUPAC4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h2H,1H2,(H,12,13)
InChIKeyBXOJQJKUSQRUKV-UHFFFAOYSA-N
MW210.07 g/mol
LogP2.20
Rot. Bonds2

About 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (PubChem CID 2782190) has the molecular formula C5H4F6O2 and a molecular weight of 210.07 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
PubChem CID2782190
Molecular FormulaC5H4F6O2
Molecular Weight210.07 g/mol
Exact Mass210.01
IUPAC Name4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h2H,1H2,(H,12,13)
InChIKeyBXOJQJKUSQRUKV-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.07
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3,4,4,4-pentafluorobutanoic Acid
CID 11148047
2,2,3,3,4,4-Hexafluorobutyric acid
CID 1752534
4,4,4-Trifluoro-2-methylbutanoic acid
CID 2775536
2H-Hexafluoro(2-methylpropanoic acid)
CID 385606
4,5,5,5-Tetrafluoro-4-(trifluoromethyl)pentanoic acid
CID 2776799
2,3,3,4,4,4-Hexafluorobutanoic acid
CID 18987705
4,4,4-Trifluoro-3-methylbutanoic acid
CID 136174
4,4,4-Trifluorobutanoic acid
CID 2777085
2,2,4,4-Tetrafluorobutanoic acid
CID 139598233
3,4,4,4-Tetrafluoro-3-(trifluoromethyl)butanoic acid
CID 93983526
2-(Trifluoromethyl)butanoic acid
CID 17930807
3,3-Difluoro-2-methylbutanoic acid
CID 105427955

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (CID 2782190) is 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is O=C(O)CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The InChIKey is BXOJQJKUSQRUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F6O2/c6-4(7,8)2(1-3(12)13)5(9,10)11/h2H,1H2,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid has a molecular weight of 210.07 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 2782190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).