N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(propan-2-yl)amino]acetamide hydrochloride

• ChemBase ID: 233960
• Molecular Formular: C12H15Cl2F3N2O
• Molecular Mass: 331.1615096
• Monoisotopic Mass: 330.05135313
• SMILES: c1(C(F)(F)F)c(NC(=O)CNC(C)C)ccc(c1)Cl.Cl
• Canonical SMILES: CC(NCC(=O)Nc1ccc(cc1C(F)(F)F)Cl)C.Cl
• InChI: InChI=1S/C12H14ClF3N2O.ClH/c1-7(2)17-6-11(19)18-10-4-3-8(13)5-9(10)12(14,15)16;/h3-5,7,17H,6H2,1-2H3,(H,18,19);1H
• InChIKey: DZDRGDOWJRDJSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-[(propan-2-yl)amino]acetamide hydrochloride
• IUPAC Traditional name: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(isopropylamino)acetamide hydrochloride
• Synonyms: N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(isopropylamino)acetamide hydrochloride

Database IDs

• MDL Number: MFCD07286913
• PubChem SID: 164289870
• PubChem CID: 18778097

CALCULATED PROPERTIES

• Acid pKa: 12.301182
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11451501
• LogD (pH = 7.4): 1.758949
• Log P: 2.9746828
• Molar Refractivity: 69.0012 cm^3
• Polarizability: 25.327625 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 2.116

Product Information

• Purity: 95%
• Salt Data: HCl