(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid

C9H7F4NO2 — CID 95298191

IUPAC(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
SMILESN[C@](C(=O)O)(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-6-3-1-2-5(4-6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)/t8-/m0/s1
InChIKeyNUXDDYNJOVNZHY-QMMMGPOBSA-N
MW237.15 g/mol
LogP1.63
Rot. Bonds2

About (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid

(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid (PubChem CID 95298191) has the molecular formula C9H7F4NO2 and a molecular weight of 237.15 g/mol. Its IUPAC name is (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
PubChem CID95298191
Molecular FormulaC9H7F4NO2
Molecular Weight237.15 g/mol
Exact Mass237.04
IUPAC Name(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid
SMILESN[C@](C(=O)O)(c1cccc(F)c1)C(F)(F)F
InChIInChI=1S/C9H7F4NO2/c10-6-3-1-2-5(4-6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)/t8-/m0/s1
InChIKeyNUXDDYNJOVNZHY-QMMMGPOBSA-N
XLogP1.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.15
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-amino-3,3,3-trifluoro-2-(3-hydroxyphenyl)propanoic acid
CID 131872454
2-amino-2-(3-fluorophenyl)-2-phenylacetic acid;hydrochloride
CID 174636753
2,3-difluoro-2-(3-fluorophenyl)propanoic acid
CID 175420494
2-bromo-2-(3-fluorophenyl)propanoic acid
CID 67757500
(2R)-2-amino-2-(4-aminophenyl)-3,3,3-trifluoropropanoic acid
CID 131872483
2-(3-fluorophenyl)-2-phenylpropanoic acid
CID 18931684
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023
(2R)-2-amino-2-(3-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 138393513
(2R)-2-amino-2-(4-chlorophenyl)-3,3,3-trifluoropropanoic acid
CID 131872455
1-[difluoro-(3-fluorophenyl)methyl]-3-fluorobenzene
CID 70952663
(2R)-2-amino-3,3,3-trifluoro-2-(2-fluorophenyl)propanoic acid
CID 95298200
(2S)-2-(3-fluorophenyl)-2-(methylamino)propanoic acid
CID 93279972

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid?
The IUPAC name of (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid (CID 95298191) is (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid?
The canonical SMILES for (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid is N[C@](C(=O)O)(c1cccc(F)c1)C(F)(F)F.
What is the InChIKey of (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid?
The InChIKey is NUXDDYNJOVNZHY-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H7F4NO2/c10-6-3-1-2-5(4-6)8(14,7(15)16)9(11,12)13/h1-4H,14H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid?
(2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid has a molecular weight of 237.15 g/mol, XLogP of 1.63, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3,3-trifluoro-2-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 95298191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).