2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid hydrochloride

• ChemBase ID: 269575
• Molecular Formular: C10H11ClF3NO2
• Molecular Mass: 269.6480496
• Monoisotopic Mass: 269.04304094
• SMILES: C(c1cc(C(C(=O)O)(N)C)ccc1)(F)(F)F.Cl
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(F)(F)F)(N)C.Cl
• InChI: InChI=1S/C10H10F3NO2.ClH/c1-9(14,8(15)16)6-3-2-4-7(5-6)10(11,12)13;/h2-5H,14H2,1H3,(H,15,16);1H
• InChIKey: HWFPOVOYVAUGMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid hydrochloride
• IUPAC Traditional name: 2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid hydrochloride
• Synonyms: 2-amino-2-[3-(trifluoromethyl)phenyl]propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD16990665
• PubChem SID: 164325485
• PubChem CID: 50988104

CALCULATED PROPERTIES

• Acid pKa: 1.6950871
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16281696
• LogD (pH = 7.4): -0.17323035
• Log P: -0.16284661
• Molar Refractivity: 51.0483 cm^3
• Polarizability: 19.13073 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 279 - 281°C
• Hydrophobicity(logP): -0.446

Product Information

• Purity: 95%