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

• ChemBase ID: 234115
• Molecular Formular: C13H18ClF3N2O
• Molecular Mass: 310.7430296
• Monoisotopic Mass: 310.10597555
• SMILES: C(c1c(NC(=O)CNC(CC)C)cccc1)(F)(F)F.Cl
• Canonical SMILES: CCC(NCC(=O)Nc1ccccc1C(F)(F)F)C.Cl
• InChI: InChI=1S/C13H17F3N2O.ClH/c1-3-9(2)17-8-12(19)18-11-7-5-4-6-10(11)13(14,15)16;/h4-7,9,17H,3,8H2,1-2H3,(H,18,19);1H
• InChIKey: MLVYGKPFSCXVTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(butan-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-(sec-butylamino)-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride
• Synonyms: 2-(sec-butylamino)-N-[2-(trifluoromethyl)phenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD07287154
• PubChem SID: 164290025
• PubChem CID: 16243389

CALCULATED PROPERTIES

• Acid pKa: 12.316483
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.050252914
• LogD (pH = 7.4): 1.5330461
• Log P: 2.8931606
• Molar Refractivity: 68.7204 cm^3
• Polarizability: 25.17288 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 152°C
• Hydrophobicity(logP): 1.842

Product Information

• Purity: 95%
• Salt Data: HCl