2-amino-N-[3-(trifluoromethyl)phenyl]acetamide hydrochloride

• ChemBase ID: 123738
• Molecular Formular: C9H10ClF3N2O
• Molecular Mass: 254.6367096
• Monoisotopic Mass: 254.04337529
• SMILES: C(c1cc(NC(=O)CN)ccc1)(F)(F)F.Cl
• Canonical SMILES: NCC(=O)Nc1cccc(c1)C(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O.ClH/c10-9(11,12)6-2-1-3-7(4-6)14-8(15)5-13;/h1-4H,5,13H2,(H,14,15);1H
• InChIKey: GRXHBZIHLGUCHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218091
• PubChem CID: 51051907

CALCULATED PROPERTIES

• Acid pKa: 13.284973
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.2083824
• LogD (pH = 7.4): 0.48601943
• Log P: 1.1646749
• Molar Refractivity: 50.2544 cm^3
• Polarizability: 17.944206 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl