(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid

C10H9F4NO2 — CID 79016437

IUPAC(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H9F4NO2/c11-7-2-5(3-8(15)9(16)17)1-6(4-7)10(12,13)14/h1-2,4,8H,3,15H2,(H,16,17)/t8-/m0/s1
InChIKeyFIUXEUFFBMGUPL-QMMMGPOBSA-N
MW251.18 g/mol
LogP1.80
Rot. Bonds3

About (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid

(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 79016437) has the molecular formula C10H9F4NO2 and a molecular weight of 251.18 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
PubChem CID79016437
Molecular FormulaC10H9F4NO2
Molecular Weight251.18 g/mol
Exact Mass251.06
IUPAC Name(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](Cc1cc(F)cc(C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C10H9F4NO2/c11-7-2-5(3-8(15)9(16)17)1-6(4-7)10(12,13)14/h1-2,4,8H,3,15H2,(H,16,17)/t8-/m0/s1
InChIKeyFIUXEUFFBMGUPL-QMMMGPOBSA-N
XLogP1.80
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.18
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
CID 67404141
(2R)-2-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid;hydrochloride
CID 70396807
1-[3-fluoro-5-(trifluoromethyl)phenyl]propan-2-one
CID 70064729
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 20717933
2-amino-3-(3-fluorophenyl)propanoic acid;2,2,2-trifluoroacetic acid
CID 155543413
2-amino-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
CID 58597427
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312
(2R)-2-amino-3-(4-fluoro-3,5-dimethylphenyl)propanoic acid
CID 93478162
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 79021468
[4-[(2S)-2-amino-2-carboxyethyl]-2,6-difluorophenyl](211At)astatine-211
CID 86279563
(2S)-2-amino-3-(2,4,6-trifluorophenyl)propanoic acid
CID 10846511
(3S)-3-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid
CID 79015931

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid (CID 79016437) is (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid is N[C@@H](Cc1cc(F)cc(C(F)(F)F)c1)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is FIUXEUFFBMGUPL-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H9F4NO2/c11-7-2-5(3-8(15)9(16)17)1-6(4-7)10(12,13)14/h1-2,4,8H,3,15H2,(H,16,17)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid?
(2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 251.18 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-[3-fluoro-5-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 79016437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).