2-chloro-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylacetamide

• ChemBase ID: 260652
• Molecular Formular: C11H10ClFN2O
• Molecular Mass: 240.6613032
• Monoisotopic Mass: 240.04656885
• SMILES: c1(CN(C(=O)CCl)C)c(ccc(C#N)c1)F
• Canonical SMILES: CN(C(=O)CCl)Cc1cc(ccc1F)C#N
• InChI: InChI=1S/C11H10ClFN2O/c1-15(11(16)5-12)7-9-4-8(6-14)2-3-10(9)13/h2-4H,5,7H2,1H3
• InChIKey: RRVPVFAVKWOYAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-[(5-cyano-2-fluorophenyl)methyl]-N-methylacetamide

Database IDs

• MDL Number: MFCD12798921
• PubChem SID: 164316562
• PubChem CID: 50988957

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6776788
• LogD (pH = 7.4): 1.6776788
• Log P: 1.6776788
• Molar Refractivity: 59.5631 cm^3
• Polarizability: 22.3079 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): 1.155

Product Information

• Purity: 95%