3-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 41906
• Molecular Formular: C10H10F3NO2
• Molecular Mass: 233.1871096
• Monoisotopic Mass: 233.06636323
• SMILES: c1(cccc(c1)C(CC(=O)O)N)C(F)(F)F
• Canonical SMILES: OC(=O)CC(c1cccc(c1)C(F)(F)F)N
• InChI: InChI=1S/C10H10F3NO2/c11-10(12,13)7-3-1-2-6(4-7)8(14)5-9(15)16/h1-4,8H,5,14H2,(H,15,16)
• InChIKey: WZXBASRNQXYUIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: 3-amino-3-[3-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: 3-Amino-3-[3-(trifluoromethyl)phenyl]-propanoic acid; 3-Amino-3-[3-(trifluoromethyl)phenyl]propanoic acid

Database IDs

• CAS Number: 143438-91-9
• MDL Number: MFCD02653329
• PubChem SID: 162046669
• PubChem CID: 2783053

CALCULATED PROPERTIES

• Acid pKa: 3.4348354
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5139899
• LogD (pH = 7.4): -0.5127802
• Log P: -0.5117189
• Molar Refractivity: 50.9593 cm^3
• Polarizability: 19.132318 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 98%