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

• ChemBase ID: 95227
• Molecular Formular: C12H16BrFN2
• Molecular Mass: 287.1712432
• Monoisotopic Mass: 286.04808874
• SMILES: N1(Cc2c(cc(cc2)Br)F)CCCNCC1
• Canonical SMILES: Brc1ccc(c(c1)F)CN1CCNCCC1
• InChI: InChI=1S/C12H16BrFN2/c13-11-3-2-10(12(14)8-11)9-16-6-1-4-15-5-7-16/h2-3,8,15H,1,4-7,9H2
• InChIKey: PXHWQGRCERBVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(4-bromo-2-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-(4-Bromo-2-fluorobenzyl)homopiperazine; 1-Bromo-4-[(1,4-diazepan-1-yl)methyl]-3-fluorobenzene; 1-(4-Bromo-2-fluorobenzyl)-1,4-diazepane

Database IDs

• CAS Number: 646455-62-1
• MDL Number: MFCD02682103
• PubChem SID: 162081877
• PubChem CID: 2779430

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.94236976
• LogD (pH = 7.4): -0.16214386
• Log P: 2.3501284
• Molar Refractivity: 68.0607 cm^3
• Polarizability: 26.135853 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Light Sensitive

Product Information

• Purity: 97%