2-chloro-N-[(3-fluorophenyl)methyl]-N-methylacetamide

• ChemBase ID: 249602
• Molecular Formular: C10H11ClFNO
• Molecular Mass: 215.6518432
• Monoisotopic Mass: 215.05131988
• SMILES: C(=O)(N(Cc1cc(F)ccc1)C)CCl
• Canonical SMILES: ClCC(=O)N(Cc1cccc(c1)F)C
• InChI: InChI=1S/C10H11ClFNO/c1-13(10(14)6-11)7-8-3-2-4-9(12)5-8/h2-5H,6-7H2,1H3
• InChIKey: NZGSVRDDFHWXKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
• IUPAC Traditional name: 2-chloro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
• Synonyms: 2-chloro-N-(3-fluorobenzyl)-N-methylacetamide

Database IDs

• MDL Number: MFCD07324826
• PubChem SID: 164305512
• PubChem CID: 4962522

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8215827
• LogD (pH = 7.4): 1.8215827
• Log P: 1.8215827
• Molar Refractivity: 53.8415 cm^3
• Polarizability: 20.447449 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.722

Product Information

• Purity: 95%