3-amino-2-{[3-(trifluoromethyl)phenyl]methyl}propanoic acid

• ChemBase ID: 809937
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(=O)(C(Cc1cc(ccc1)C(F)(F)F)CN)O
• Canonical SMILES: NCC(C(=O)O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H12F3NO2/c12-11(13,14)9-3-1-2-7(5-9)4-8(6-15)10(16)17/h1-3,5,8H,4,6,15H2,(H,16,17)
• InChIKey: JGDBOEOAYQGPIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-{[3-(trifluoromethyl)phenyl]methyl}propanoic acid
• IUPAC Traditional name: 3-amino-2-{[3-(trifluoromethyl)phenyl]methyl}propanoic acid
• Synonyms: 2-AMINOMETHYL-3-(3-TRIFLUOROMETHYL-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 910443-96-8

CALCULATED PROPERTIES

• Acid pKa: 3.5488236
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.17781793
• LogD (pH = 7.4): -0.17457013
• Log P: -0.17421386
• Molar Refractivity: 55.947 cm^3
• Polarizability: 20.932173 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%