(3S)-4,4,4-trifluoro-3-hydroxybutanoic acid

C4H5F3O3 — CID 7000146

IUPAC(3S)-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)C(F)(F)F
InChIInChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m0/s1
InChIKeyASQMUMZEQLWJRC-REOHCLBHSA-N
MW158.07 g/mol
LogP0.38
Rot. Bonds2

About (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid

(3S)-4,4,4-trifluoro-3-hydroxybutanoic acid (PubChem CID 7000146) has the molecular formula C4H5F3O3 and a molecular weight of 158.07 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxybutanoic acid
PubChem CID7000146
Molecular FormulaC4H5F3O3
Molecular Weight158.07 g/mol
Exact Mass158.02
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxybutanoic acid
SMILESO=C(O)C[C@H](O)C(F)(F)F
InChIInChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m0/s1
InChIKeyASQMUMZEQLWJRC-REOHCLBHSA-N
XLogP0.38
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.07
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid (CID 7000146) is (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid is O=C(O)C[C@H](O)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid?
The InChIKey is ASQMUMZEQLWJRC-REOHCLBHSA-N. The full InChI is InChI=1S/C4H5F3O3/c5-4(6,7)2(8)1-3(9)10/h2,8H,1H2,(H,9,10)/t2-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid?
(3S)-4,4,4-trifluoro-3-hydroxybutanoic acid has a molecular weight of 158.07 g/mol, XLogP of 0.38, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4,4,4-trifluoro-3-hydroxybutanoic acid is sourced from PubChem (CID 7000146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).