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

• ChemBase ID: 809000
• Molecular Formular: C9H9ClF3NO2
• Molecular Mass: 255.6214696
• Monoisotopic Mass: 255.02739087
• SMILES: Cl.C(C(=O)O)(c1cc(ccc1)C(F)(F)F)N
• Canonical SMILES: OC(=O)C(c1cccc(c1)C(F)(F)F)N.Cl
• InChI: InChI=1S/C9H8F3NO2.ClH/c10-9(11,12)6-3-1-2-5(4-6)7(13)8(14)15;/h1-4,7H,13H2,(H,14,15);1H
• InChIKey: SECHOAVQAILTSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-[3-(trifluoromethyl)phenyl]acetic acid hydrochloride
• IUPAC Traditional name: amino[3-(trifluoromethyl)phenyl]acetic acid hydrochloride
• Synonyms: 2-AMINO-2-(3-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 1.584948
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.59552264
• LogD (pH = 7.4): -0.61345184
• Log P: -0.5954571
• Molar Refractivity: 46.335 cm^3
• Polarizability: 17.340616 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%