1-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane

• ChemBase ID: 100359
• Molecular Formular: C12H16ClFN2
• Molecular Mass: 242.7202432
• Monoisotopic Mass: 242.09860442
• SMILES: N1(Cc2c(cccc2Cl)F)CCNCCC1
• Canonical SMILES: Fc1cccc(c1CN1CCNCCC1)Cl
• InChI: InChI=1S/C12H16ClFN2/c13-11-3-1-4-12(14)10(11)9-16-7-2-5-15-6-8-16/h1,3-4,15H,2,5-9H2
• InChIKey: SROZUOLPZNBAAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-(2-Chloro-6-fluorobenzyl)homopiperazine 97%; 1-(2-chloro-6-fluorobenzyl)-1,4-diazepane

Database IDs

• CAS Number: 244022-69-3
• MDL Number: MFCD00816470
• PubChem SID: 162086529
• PubChem CID: 2773630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2472004
• LogD (pH = 7.4): -0.3304413
• Log P: 2.1854205
• Molar Refractivity: 65.2427 cm^3
• Polarizability: 25.230627 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103°C/0.1mm

Safety Information

• Storage Warning: Corrosive

Product Information

• Purity: 97%