(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid

C5H7F3O3 — CID 7022334

IUPAC(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
SMILESC[C@](O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-4(11,2-3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyJCJGOWYCFRASTM-BYPYZUCNSA-N
MW172.10 g/mol
LogP0.77
Rot. Bonds2

About (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid

(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid (PubChem CID 7022334) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

Compound Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
PubChem CID7022334
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid
SMILESC[C@](O)(CC(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-4(11,2-3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1
InChIKeyJCJGOWYCFRASTM-BYPYZUCNSA-N
XLogP0.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.77
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-hydroxy-3-methylbutanoic acid?
The IUPAC name of (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid (CID 7022334) is (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid.
What is the SMILES notation for (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid?
The canonical SMILES for (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid is C[C@](O)(CC(=O)O)C(F)(F)F.
What is the InChIKey of (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid?
The InChIKey is JCJGOWYCFRASTM-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-4(11,2-3(9)10)5(6,7)8/h11H,2H2,1H3,(H,9,10)/t4-/m0/s1.
What are the key properties of (3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid?
(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoic acid has a molecular weight of 172.10 g/mol, XLogP of 0.77, 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-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 7022334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).