2-amino-N-[4-(trifluoromethoxy)phenyl]acetamide hydrochloride

• ChemBase ID: 123742
• Molecular Formular: C9H10ClF3N2O2
• Molecular Mass: 270.6361096
• Monoisotopic Mass: 270.03828991
• SMILES: C(Oc1ccc(NC(=O)CN)cc1)(F)(F)F.Cl
• Canonical SMILES: NCC(=O)Nc1ccc(cc1)OC(F)(F)F.Cl
• InChI: InChI=1S/C9H9F3N2O2.ClH/c10-9(11,12)16-7-3-1-6(2-4-7)14-8(15)5-13;/h1-4H,5,13H2,(H,14,15);1H
• InChIKey: OUOTYSKCISQYPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[4-(trifluoromethoxy)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[4-(trifluoromethoxy)phenyl]acetamide hydrochloride
• Synonyms: 2-amino-N-(4-(trifluoromethoxy)phenyl)acetamide hydrochloride

Database IDs

• PubChem SID: 162218095
• PubChem CID: 51051908

CALCULATED PROPERTIES

• Acid pKa: 13.765125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.65512097
• LogD (pH = 7.4): 1.0392885
• Log P: 1.717938
• Molar Refractivity: 47.351 cm^3
• Polarizability: 18.733227 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl