1-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1,4-diazepane

• ChemBase ID: 273887
• Molecular Formular: C13H18BrFN2
• Molecular Mass: 301.1978232
• Monoisotopic Mass: 300.06373881
• SMILES: c1(c(cc(cc1)Br)F)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1ccc(cc1F)Br
• InChI: InChI=1S/C13H18BrFN2/c1-16-5-2-6-17(8-7-16)10-11-3-4-12(14)9-13(11)15/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: LZPCQRUCMHDNTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1,4-diazepane
• IUPAC Traditional name: 1-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1,4-diazepane
• Synonyms: 1-[(4-bromo-2-fluorophenyl)methyl]-4-methyl-1,4-diazepane

Database IDs

• MDL Number: MFCD13227270
• PubChem SID: 164329797
• PubChem CID: 52174712

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.42564332
• LogD (pH = 7.4): 1.2071087
• Log P: 2.7331765
• Molar Refractivity: 73.3554 cm^3
• Polarizability: 27.957907 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.388

Product Information

• Purity: 95%