(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid

C10H9F3O3 — CID 94425338

IUPAC(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](O)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H9F3O3/c11-10(12,13)7-4-2-1-3-6(7)8(14)5-9(15)16/h1-4,8,14H,5H2,(H,15,16)/t8-/m0/s1
InChIKeyFEVJTMKRMAKGLQ-QMMMGPOBSA-N
MW234.17 g/mol
LogP2.21
Rot. Bonds3

About (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 94425338) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID94425338
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)C[C@H](O)c1ccccc1C(F)(F)F
InChIInChI=1S/C10H9F3O3/c11-10(12,13)7-4-2-1-3-6(7)8(14)5-9(15)16/h1-4,8,14H,5H2,(H,15,16)/t8-/m0/s1
InChIKeyFEVJTMKRMAKGLQ-QMMMGPOBSA-N
XLogP2.21
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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(3S)-3-[(2,2,2-trifluoroacetyl)amino]-3-[2-(trifluoromethyl)phenyl]propanoic acid
CID 167716256
3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
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CID 103459409
4-amino-3-[2-(trifluoromethyl)phenyl]hexanoic acid
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4-nitro-3-[2-(trifluoromethyl)phenyl]butanoic acid
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(1R)-3-amino-1-[2-(trifluoromethyl)phenyl]propan-1-ol
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3-[3-[2-(trifluoromethyl)phenyl]butanoylamino]butanoic acid
CID 119221373
2-aminooxy-1-[2-(trifluoromethyl)phenyl]ethanol
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CID 62801818

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid (CID 94425338) is (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)C[C@H](O)c1ccccc1C(F)(F)F.
What is the InChIKey of (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is FEVJTMKRMAKGLQ-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)7-4-2-1-3-6(7)8(14)5-9(15)16/h1-4,8,14H,5H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 234.17 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-3-[2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 94425338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).