2-chloro-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 231051
• Molecular Formular: C12H10ClF3N2O
• Molecular Mass: 290.6688096
• Monoisotopic Mass: 290.04337529
• SMILES: C(c1cc(N(C(=O)CCl)CCC#N)ccc1)(F)(F)F
• Canonical SMILES: N#CCCN(c1cccc(c1)C(F)(F)F)C(=O)CCl
• InChI: InChI=1S/C12H10ClF3N2O/c13-8-11(19)18(6-2-5-17)10-4-1-3-9(7-10)12(14,15)16/h1,3-4,7H,2,6,8H2
• InChIKey: FHZSSJFWWYKZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-(2-cyanoethyl)-N-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-(2-cyano-ethyl)-N-(3-trifluoromethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03964553
• PubChem SID: 164286961
• PubChem CID: 2384238

CALCULATED PROPERTIES

• Acid pKa: 16.781532
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2631595
• LogD (pH = 7.4): 2.2631595
• Log P: 2.2631595
• Molar Refractivity: 64.5271 cm^3
• Polarizability: 23.708376 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.693

Product Information

• Purity: 95%