2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

• ChemBase ID: 260585
• Molecular Formular: C13H13ClF3NO
• Molecular Mass: 291.6966296
• Monoisotopic Mass: 291.06377638
• SMILES: N(C1CC1)(C(=O)CCl)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: ClCC(=O)N(C1CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H13ClF3NO/c14-7-12(19)18(11-5-6-11)8-9-1-3-10(4-2-9)13(15,16)17/h1-4,11H,5-8H2
• InChIKey: LXHYHZMGZMCBRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide
• Synonyms: 2-chloro-N-cyclopropyl-N-{[4-(trifluoromethyl)phenyl]methyl}acetamide

Database IDs

• MDL Number: MFCD17976956
• PubChem SID: 164316495
• PubChem CID: 50989360

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0222938
• LogD (pH = 7.4): 3.0222938
• Log P: 3.0222938
• Molar Refractivity: 66.81 cm^3
• Polarizability: 24.886496 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.816

Product Information

• Purity: 95%