1-[(3-fluorophenyl)methyl]-1,4-diazepane dihydrochloride

• ChemBase ID: 24105
• Molecular Formular: C12H19Cl2FN2
• Molecular Mass: 281.1970632
• Monoisotopic Mass: 280.0909322
• SMILES: N1(Cc2cc(F)ccc2)CCCNCC1.Cl.Cl
• Canonical SMILES: Fc1cccc(c1)CN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C12H17FN2.2ClH/c13-12-4-1-3-11(9-12)10-15-7-2-5-14-6-8-15;;/h1,3-4,9,14H,2,5-8,10H2;2*1H
• InChIKey: AEMPDWODYPYYPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-fluorophenyl)methyl]-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-[(3-fluorophenyl)methyl]-1,4-diazepane dihydrochloride
• Synonyms: 1-(3-Fluoro-benzyl)-[1,4]diazepane dihydrochloride

Database IDs

• MDL Number: MFCD09997649
• PubChem SID: 160987412
• PubChem CID: 46735978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6484911
• LogD (pH = 7.4): -0.9996126
• Log P: 1.581376
• Molar Refractivity: 60.4379 cm^3
• Polarizability: 23.346258 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false