(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid

C5H7F3O3 — CID 162549320

IUPAC(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid
SMILESC[C@](CO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-4(2-9,3(10)11)5(6,7)8/h9H,2H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyATWVOGRRTNPOSS-BYPYZUCNSA-N
MW172.10 g/mol
LogP0.63
Rot. Bonds2

About (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid

(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid (PubChem CID 162549320) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid.

Molecular Properties

Compound Name(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid
PubChem CID162549320
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Name(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid
SMILESC[C@](CO)(C(=O)O)C(F)(F)F
InChIInChI=1S/C5H7F3O3/c1-4(2-9,3(10)11)5(6,7)8/h9H,2H2,1H3,(H,10,11)/t4-/m0/s1
InChIKeyATWVOGRRTNPOSS-BYPYZUCNSA-N
XLogP0.63
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 ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-(trifluoromethyl)butanoic acid;bis(yttrium)
CID 21063652
2,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 83831473
4-hydroxy-3,3-dimethylbutan-2-one;2,2,2-trifluoroacetic acid
CID 159174995
ethanol;2,2,2-trifluoroacetic acid;hydrate
CID 18377865
3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoic acid
CID 2736186
(2S)-2-(hydroxymethyl)-2-methylbutanoic acid
CID 124539750
2-ethoxy-2-hydroxy-3-(hydroxymethyl)-3-methylbutanedioic acid
CID 173106065
acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 87799840
bis(propan-2-one);2,2,2-trifluoroacetic acid
CID 175331855
acetic acid;tris(2,2,2-trifluoroacetic acid)
CID 175705665
cobalt;3-hydroxy-2-(hydroxymethyl)-2-methylpropanoic acid
CID 174867740
3-hydroxy-2,2-dimethylpropanoic acid;silver
CID 87183588

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid?
The IUPAC name of (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid (CID 162549320) is (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid.
What is the SMILES notation for (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid?
The canonical SMILES for (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid is C[C@](CO)(C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid?
The InChIKey is ATWVOGRRTNPOSS-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H7F3O3/c1-4(2-9,3(10)11)5(6,7)8/h9H,2H2,1H3,(H,10,11)/t4-/m0/s1.
What are the key properties of (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid?
(2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid has a molecular weight of 172.10 g/mol, XLogP of 0.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3,3-trifluoro-2-(hydroxymethyl)-2-methylpropanoic acid is sourced from PubChem (CID 162549320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).