2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylacetamide

• ChemBase ID: 260674
• Molecular Formular: C12H12ClFN2O
• Molecular Mass: 254.6878832
• Monoisotopic Mass: 254.06221891
• SMILES: c1(CN(C(=O)CCl)CC)c(cc(C#N)cc1)F
• Canonical SMILES: CCN(C(=O)CCl)Cc1ccc(cc1F)C#N
• InChI: InChI=1S/C12H12ClFN2O/c1-2-16(12(17)6-13)8-10-4-3-9(7-15)5-11(10)14/h3-5H,2,6,8H2,1H3
• InChIKey: MSBAYCXHBCVKMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylacetamide
• IUPAC Traditional name: 2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylacetamide
• Synonyms: 2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]-N-ethylacetamide

Database IDs

• MDL Number: MFCD13154494
• PubChem SID: 164316584
• PubChem CID: 50987951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0344868
• LogD (pH = 7.4): 2.0344868
• Log P: 2.0344868
• Molar Refractivity: 64.3117 cm^3
• Polarizability: 24.131636 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%