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

• ChemBase ID: 233968
• Molecular Formular: C12H16ClF3N2O
• Molecular Mass: 296.7164496
• Monoisotopic Mass: 296.09032548
• SMILES: C(c1c(NC(=O)CNC(C)C)cccc1)(F)(F)F.Cl
• Canonical SMILES: CC(NCC(=O)Nc1ccccc1C(F)(F)F)C.Cl
• InChI: InChI=1S/C12H15F3N2O.ClH/c1-8(2)16-7-11(18)17-10-6-4-3-5-9(10)12(13,14)15;/h3-6,8,16H,7H2,1-2H3,(H,17,18);1H
• InChIKey: JLMQYJFUTQKPPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07286997
• PubChem SID: 164289878
• PubChem CID: 16245091

CALCULATED PROPERTIES

• Acid pKa: 12.315887
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.49303156
• LogD (pH = 7.4): 1.1493125
• Log P: 2.3706381
• Molar Refractivity: 64.1964 cm^3
• Polarizability: 23.358816 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%
• Salt Data: HCl