(3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid

C10H10F3NO2 — CID 1482755

IUPAC(3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKeyABDRZHVLIRZFQO-QMMMGPOBSA-N
MW233.19 g/mol
LogP2.18
Rot. Bonds3

About (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid

(3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 1482755) has the molecular formula C10H10F3NO2 and a molecular weight of 233.19 g/mol. Its IUPAC name is (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
PubChem CID1482755
Molecular FormulaC10H10F3NO2
Molecular Weight233.19 g/mol
Exact Mass233.07
IUPAC Name(3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid
SMILESN[C@@H](CC(=O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1
InChIKeyABDRZHVLIRZFQO-QMMMGPOBSA-N
XLogP2.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

L-Phenylalanine
CID 6140
D-Phenylalanine
CID 71567
Dl-Phenylalanine
CID 994
p-Fluorophenylalanine
CID 4654
L-Phenylglycine
CID 99291
Phenylglycine, D-
CID 70134
2-Phenylglycine
CID 3866
2-Fluoro-DL-phenylglycine
CID 580073
4-fluoro-L-phenylalanine
CID 716312
(3S)-3-amino-3-phenylpropanoic acid
CID 686704
2-amino-2-(2,3-difluorophenyl)acetic Acid
CID 2737049
3-Fluorophenylalanine
CID 9976

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid (CID 1482755) is (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid is N[C@@H](CC(=O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ABDRZHVLIRZFQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-6(2-4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)/t8-/m0/s1.
What are the key properties of (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid?
(3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 233.19 g/mol, XLogP of 2.18, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-[4-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 1482755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).