2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid hydrochloride

• ChemBase ID: 286100
• Molecular Formular: C10H11ClF3NO2
• Molecular Mass: 269.6480496
• Monoisotopic Mass: 269.04304094
• SMILES: C(c1ccc(C(C(=O)O)NC)cc1)(F)(F)F.Cl
• Canonical SMILES: CNC(c1ccc(cc1)C(F)(F)F)C(=O)O.Cl
• InChI: InChI=1S/C10H10F3NO2.ClH/c1-14-8(9(15)16)6-2-4-7(5-3-6)10(11,12)13;/h2-5,8,14H,1H3,(H,15,16);1H
• InChIKey: NVVWMUZDEOGCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid hydrochloride
• IUPAC Traditional name: (methylamino)[4-(trifluoromethyl)phenyl]acetic acid hydrochloride
• Synonyms: 2-(methylamino)-2-[4-(trifluoromethyl)phenyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD21602708
• PubChem SID: 180671631
• PubChem CID: 72154357

CALCULATED PROPERTIES

• Acid pKa: 1.3037622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3719928
• LogD (pH = 7.4): -0.3743841
• Log P: -0.3720213
• Molar Refractivity: 51.1096 cm^3
• Polarizability: 19.131092 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): -0.446

Product Information

• Purity: 95%