(2S)-2-benzyl-3,3,3-trifluoropropanoic acid

C10H9F3O2 — CID 101484262

IUPAC(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c11-10(12,13)8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)/t8-/m0/s1
InChIKeyPANCHYASFLIUMK-QMMMGPOBSA-N
MW218.17 g/mol
LogP2.49
Rot. Bonds3

About (2S)-2-benzyl-3,3,3-trifluoropropanoic acid

(2S)-2-benzyl-3,3,3-trifluoropropanoic acid (PubChem CID 101484262) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is (2S)-2-benzyl-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
PubChem CID101484262
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name(2S)-2-benzyl-3,3,3-trifluoropropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H9F3O2/c11-10(12,13)8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)/t8-/m0/s1
InChIKeyPANCHYASFLIUMK-QMMMGPOBSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3,3,3-trifluoro-2-[(4-hydroxyphenyl)methyl]propanoic acid
CID 115039955
3,3,3-trifluoro-2-(phenylmethoxymethyl)propanoic acid
CID 23113141
(2S)-3-phenyl-2-[[3,3,3-trifluoro-2-(sulfanylmethyl)propanoyl]amino]propanoic acid
CID 54566496
2-hydroxy-4-phenylbutane-1,2,3-tricarboxylic acid
CID 21197230
2-benzyl-3-ethyl-3-phenylpentanoic acid
CID 175010628
3,3,3-trifluoro-2-[(2-methylphenyl)sulfanylmethyl]propanoic acid
CID 80997164
(2S)-3-phenyl-2-[[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]propanoic acid
CID 58599733
2-benzyl-3-oxo-3-(trifluoromethoxy)propanoic acid
CID 175943046
2-benzyl-3-methyl-3,5-diphenylpentanoic acid
CID 141045464
(2S,3R)-2-benzyl-3-hydroxybutanedioic acid
CID 10944089
3-phenyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
CID 174386081
(2S)-2-[amino(fluoro)amino]-3-phenylpropanoic acid
CID 174662660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-benzyl-3,3,3-trifluoropropanoic acid?
The IUPAC name of (2S)-2-benzyl-3,3,3-trifluoropropanoic acid (CID 101484262) is (2S)-2-benzyl-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for (2S)-2-benzyl-3,3,3-trifluoropropanoic acid?
The canonical SMILES for (2S)-2-benzyl-3,3,3-trifluoropropanoic acid is O=C(O)[C@H](Cc1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-2-benzyl-3,3,3-trifluoropropanoic acid?
The InChIKey is PANCHYASFLIUMK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F3O2/c11-10(12,13)8(9(14)15)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (2S)-2-benzyl-3,3,3-trifluoropropanoic acid?
(2S)-2-benzyl-3,3,3-trifluoropropanoic acid has a molecular weight of 218.17 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-benzyl-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 101484262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).