2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide

• ChemBase ID: 253922
• Molecular Formular: C12H15ClFNO2
• Molecular Mass: 259.7044032
• Monoisotopic Mass: 259.07753463
• SMILES: C(=O)(N(Cc1cc(c(cc1)OC)F)C)C(Cl)C
• Canonical SMILES: COc1ccc(cc1F)CN(C(=O)C(Cl)C)C
• InChI: InChI=1S/C12H15ClFNO2/c1-8(13)12(16)15(2)7-9-4-5-11(17-3)10(14)6-9/h4-6,8H,7H2,1-3H3
• InChIKey: RMWBWIPSIQPMOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
• IUPAC Traditional name: 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide
• Synonyms: 2-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpropanamide

Database IDs

• MDL Number: MFCD12414789
• PubChem SID: 164309832
• PubChem CID: 43415465

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2326756
• LogD (pH = 7.4): 2.2326756
• Log P: 2.2326756
• Molar Refractivity: 64.7986 cm^3
• Polarizability: 24.825823 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%