2-chloro-N-(furan-2-ylmethyl)-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)acetamide

• ChemBase ID: 251497
• Molecular Formular: C16H14ClF3N2O3
• Molecular Mass: 374.7421696
• Monoisotopic Mass: 374.06450466
• SMILES: C(c1c(NC(=O)CN(C(=O)CCl)Cc2occc2)cccc1)(F)(F)F
• Canonical SMILES: ClCC(=O)N(Cc1ccco1)CC(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H14ClF3N2O3/c17-8-15(24)22(9-11-4-3-7-25-11)10-14(23)21-13-6-2-1-5-12(13)16(18,19)20/h1-7H,8-10H2,(H,21,23)
• InChIKey: CWUXECGDZKNEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(furan-2-ylmethyl)-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(furan-2-ylmethyl)-N-({[2-(trifluoromethyl)phenyl]carbamoyl}methyl)acetamide
• Synonyms: 2-chloro-N-(2-furylmethyl)-N-(2-oxo-2-{[2-(trifluoromethyl)phenyl]amino}ethyl)acetamide

Database IDs

• MDL Number: MFCD08246140
• PubChem SID: 164307407
• PubChem CID: 9207828

CALCULATED PROPERTIES

• Acid pKa: 12.291994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.529261
• LogD (pH = 7.4): 2.5292559
• Log P: 2.529261
• Molar Refractivity: 86.3516 cm^3
• Polarizability: 31.55969 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 230°C
• Hydrophobicity(logP): 2.017

Product Information

• Purity: 95%