2-(3,5-dichlorophenyl)-2-[(2,2,2-trifluoroethyl)amino]acetic acid hydrochloride

• ChemBase ID: 241262
• Molecular Formular: C10H9Cl3F3NO2
• Molecular Mass: 338.5381696
• Monoisotopic Mass: 336.96509623
• SMILES: c1(C(NCC(F)(F)F)C(=O)O)cc(cc(c1)Cl)Cl.Cl
• Canonical SMILES: OC(=O)C(c1cc(Cl)cc(c1)Cl)NCC(F)(F)F.Cl
• InChI: InChI=1S/C10H8Cl2F3NO2.ClH/c11-6-1-5(2-7(12)3-6)8(9(17)18)16-4-10(13,14)15;/h1-3,8,16H,4H2,(H,17,18);1H
• InChIKey: XETUMJNLNFNLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dichlorophenyl)-2-[(2,2,2-trifluoroethyl)amino]acetic acid hydrochloride
• IUPAC Traditional name: (3,5-dichlorophenyl)[(2,2,2-trifluoroethyl)amino]acetic acid hydrochloride
• Synonyms: 2-(3,5-dichlorophenyl)-2-[(2,2,2-trifluoroethyl)amino]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD22421841
• PubChem SID: 164297172
• PubChem CID: 71756746

CALCULATED PROPERTIES

• Acid pKa: 1.8678097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9882542
• LogD (pH = 7.4): -0.080355585
• Log P: 2.8505452
• Molar Refractivity: 60.1956 cm^3
• Polarizability: 23.14084 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.39

Product Information

• Purity: 95%