2-amino-4-[3-(trifluoromethyl)phenyl]butanoic acid

• ChemBase ID: 809562
• Molecular Formular: C11H12F3NO2
• Molecular Mass: 247.2136896
• Monoisotopic Mass: 247.08201329
• SMILES: C(=O)(C(CCc1cc(ccc1)C(F)(F)F)N)O
• Canonical SMILES: OC(=O)C(CCc1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C11H12F3NO2/c12-11(13,14)8-3-1-2-7(6-8)4-5-9(15)10(16)17/h1-3,6,9H,4-5,15H2,(H,16,17)
• InChIKey: YHEKYBSDNWZYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-[3-(trifluoromethyl)phenyl]butanoic acid
• IUPAC Traditional name: 2-amino-4-[3-(trifluoromethyl)phenyl]butanoic acid
• Synonyms: 2-AMINO-4-(3-TRIFLUOROMETHYL-PHENYL)-BUTYRIC ACID

Database IDs

• CAS Number: 802584-61-8

CALCULATED PROPERTIES

• Acid pKa: 1.9991705
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13751917
• LogD (pH = 7.4): 0.1345443
• Log P: 0.13751155
• Molar Refractivity: 55.691 cm^3
• Polarizability: 20.93227 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%