3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]propanamide

• ChemBase ID: 95592
• Molecular Formular: C10H10BrClFNO
• Molecular Mass: 294.5479032
• Monoisotopic Mass: 292.96183185
• SMILES: N(C(=O)CCBr)Cc1c(cccc1Cl)F
• Canonical SMILES: BrCCC(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C10H10BrClFNO/c11-5-4-10(15)14-6-7-8(12)2-1-3-9(7)13/h1-3H,4-6H2,(H,14,15)
• InChIKey: CECSZDMMPUQGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-bromo-N-[(2-chloro-6-fluorophenyl)methyl]propanamide
• Synonyms: N1-(2-chloro-6-fluorobenzyl)-3-bromopropanamide

Database IDs

• MDL Number: MFCD00119906
• PubChem SID: 162082241
• PubChem CID: 2780050

CALCULATED PROPERTIES

• Acid pKa: 12.295906
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6244593
• LogD (pH = 7.4): 2.6244545
• Log P: 2.6244593
• Molar Refractivity: 61.4325 cm^3
• Polarizability: 23.392988 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true