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

• ChemBase ID: 248082
• Molecular Formular: C11H13ClFNO
• Molecular Mass: 229.6784232
• Monoisotopic Mass: 229.06696994
• SMILES: C(=O)(N(Cc1cc(F)ccc1)C)C(Cl)C
• Canonical SMILES: Fc1cccc(c1)CN(C(=O)C(Cl)C)C
• InChI: InChI=1S/C11H13ClFNO/c1-8(12)11(15)14(2)7-9-4-3-5-10(13)6-9/h3-6,8H,7H2,1-2H3
• InChIKey: YRFDJMYHHAHVHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655509
• PubChem SID: 164303992
• PubChem CID: 4962073

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.390347
• LogD (pH = 7.4): 2.390347
• Log P: 2.390347
• Molar Refractivity: 58.3354 cm^3
• Polarizability: 22.274263 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.251

Product Information

• Purity: 95%