2-{[2-formyl-4-(trifluoromethyl)phenyl](methyl)amino}acetic acid

• ChemBase ID: 284431
• Molecular Formular: C11H10F3NO3
• Molecular Mass: 261.1972096
• Monoisotopic Mass: 261.06127785
• SMILES: C(c1cc(c(N(CC(=O)O)C)cc1)C=O)(F)(F)F
• Canonical SMILES: O=Cc1cc(ccc1N(CC(=O)O)C)C(F)(F)F
• InChI: InChI=1S/C11H10F3NO3/c1-15(5-10(17)18)9-3-2-8(11(12,13)14)4-7(9)6-16/h2-4,6H,5H2,1H3,(H,17,18)
• InChIKey: CYOITVYIQFZMNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-formyl-4-(trifluoromethyl)phenyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[2-formyl-4-(trifluoromethyl)phenyl](methyl)amino}acetic acid
• Synonyms: 2-{[2-formyl-4-(trifluoromethyl)phenyl](methyl)amino}acetic acid

Database IDs

• MDL Number: MFCD21602457
• PubChem SID: 180669962
• PubChem CID: 73994636

CALCULATED PROPERTIES

• Acid pKa: 3.7141087
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.36444542
• LogD (pH = 7.4): -1.1501113
• Log P: 2.1496239
• Molar Refractivity: 59.1289 cm^3
• Polarizability: 20.772963 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106 - 108°C
• Hydrophobicity(logP): 2.569

Product Information

• Purity: 95%