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

C10H8F12O6 — CID 139080677

IUPAC4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(O)(C(F)(F)F)C(F)(F)F.O=C(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C5H4F6O3/c2*6-4(7,8)3(14,1-2(12)13)5(9,10)11/h2*14H,1H2,(H,12,13)
InChIKeyCLBAOZATFQQCJA-UHFFFAOYSA-N
MW452.14 g/mol
LogP2.63
Rot. Bonds4

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

4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid (PubChem CID 139080677) has the molecular formula C10H8F12O6 and a molecular weight of 452.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
PubChem CID139080677
Molecular FormulaC10H8F12O6
Molecular Weight452.14 g/mol
Exact Mass452.01
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
SMILESO=C(O)CC(O)(C(F)(F)F)C(F)(F)F.O=C(O)CC(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/2C5H4F6O3/c2*6-4(7,8)3(14,1-2(12)13)5(9,10)11/h2*14H,1H2,(H,12,13)
InChIKeyCLBAOZATFQQCJA-UHFFFAOYSA-N
XLogP2.63
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.14
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

5,5,5-trifluoro-4-hydroxy-2-methylidene-4-(trifluoromethyl)pentanoic acid
CID 58823536
sodium 5,5,5-trifluoro-4-hydroxy-4-(trifluoromethyl)pentan-2-one
CID 54611412
3-tert-butyl-3-hydroxy-4,4-dimethylpentanoic acid
CID 169324245
3,3,4,4-tetrafluoro-4-hydroxybutanoic acid
CID 174998564
4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
CID 13147761
3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
CID 170638924
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
1-cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-1-one
CID 58810825
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
CID 3879446
3,3,4,4-tetrafluorobutanoic acid
CID 29005286
4-chloro-3,3,4,4-tetrafluorobutanoic acid
CID 15544179
4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
CID 105441958

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid (CID 139080677) is 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid is O=C(O)CC(O)(C(F)(F)F)C(F)(F)F.O=C(O)CC(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid?
The InChIKey is CLBAOZATFQQCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H4F6O3/c2*6-4(7,8)3(14,1-2(12)13)5(9,10)11/h2*14H,1H2,(H,12,13).
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid?
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid has a molecular weight of 452.14 g/mol, XLogP of 2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 139080677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).