3-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 95645
• Molecular Formular: C13H10BrClFNO
• Molecular Mass: 330.5800032
• Monoisotopic Mass: 328.96183185
• SMILES: n1(c(=O)c(ccc1)CBr)Cc1c(cccc1Cl)F
• Canonical SMILES: BrCc1cccn(c1=O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C13H10BrClFNO/c14-7-9-3-2-6-17(13(9)18)8-10-11(15)4-1-5-12(10)16/h1-6H,7-8H2
• InChIKey: YOHCRGZOCBIKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-(bromomethyl)-1-[(2-chloro-6-fluorophenyl)methyl]pyridin-2-one
• Synonyms: 3-(bromomethyl)-1-(2-chloro-6-fluorobenzyl)-1,2-dihydro-2-pyridinone

Database IDs

• MDL Number: MFCD01313735
• PubChem SID: 162082294
• PubChem CID: 2780170

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.366624
• LogD (pH = 7.4): 3.366624
• Log P: 3.366624
• Molar Refractivity: 74.7421 cm^3
• Polarizability: 27.60112 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true