3-amino-2-(trifluoromethyl)propanoic acid

• ChemBase ID: 100856
• Molecular Formular: C4H6F3NO2
• Molecular Mass: 157.0911496
• Monoisotopic Mass: 157.0350631
• SMILES: O=C(C(C(F)(F)F)CN)O
• Canonical SMILES: NCC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C4H6F3NO2/c5-4(6,7)2(1-8)3(9)10/h2H,1,8H2,(H,9,10)
• InChIKey: JTVNVXKFDGVLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-(trifluoromethyl)propanoic acid
• IUPAC Traditional name: 3-amino-2-(trifluoromethyl)propanoic acid
• Synonyms: alpha-Trifluoromethyl-beta-alanine; 3-Amino-2-(trifluoromethyl)propionic acid; 2-(Aminomethyl)-3,3,3-trifluoropropanoic acid 97+%

Database IDs

• CAS Number: 122490-10-2
• MDL Number: MFCD04038260
• PubChem SID: 162087429
• PubChem CID: 2782221

CALCULATED PROPERTIES

• Acid pKa: 2.8001246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2663517
• LogD (pH = 7.4): -2.2665591
• Log P: -2.2658856
• Molar Refractivity: 26.2098 cm^3
• Polarizability: 10.005811 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: none°C

Safety Information

• Storage Warning: Irritant