(2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid

C11H10F3NO2 — CID 58599725

IUPAC(2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid
SMILESC[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F3NO2/c1-7(10(16)17)15-9(11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)/b15-9+/t7-/m0/s1
InChIKeyFMUOEBCJXOMFLP-CJBKLCLISA-N
MW245.20 g/mol
LogP2.51
Rot. Bonds3

About (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid

(2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid (PubChem CID 58599725) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid
PubChem CID58599725
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name(2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid
SMILESC[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)O
InChIInChI=1S/C11H10F3NO2/c1-7(10(16)17)15-9(11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)/b15-9+/t7-/m0/s1
InChIKeyFMUOEBCJXOMFLP-CJBKLCLISA-N
XLogP2.51
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
The IUPAC name of (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid (CID 58599725) is (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid is C[C@H](/N=C(\c1ccccc1)C(F)(F)F)C(=O)O.
What is the InChIKey of (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
The InChIKey is FMUOEBCJXOMFLP-CJBKLCLISA-N. The full InChI is InChI=1S/C11H10F3NO2/c1-7(10(16)17)15-9(11(12,13)14)8-5-3-2-4-6-8/h2-7H,1H3,(H,16,17)/b15-9+/t7-/m0/s1.
What are the key properties of (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid?
(2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid has a molecular weight of 245.20 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,2,2-trifluoro-1-phenylethylidene)amino]propanoic acid is sourced from PubChem (CID 58599725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).