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

• ChemBase ID: 100912
• Molecular Formular: C12H21Cl2FN2O
• Molecular Mass: 299.2123432
• Monoisotopic Mass: 298.10149688
• SMILES: N1CCCN(CC1)Cc1ccc(cc1)F.Cl.Cl.O
• Canonical SMILES: Fc1ccc(cc1)CN1CCNCCC1.O.Cl.Cl
• InChI: InChI=1S/C12H17FN2.2ClH.H2O/c13-12-4-2-11(3-5-12)10-15-8-1-6-14-7-9-15;;;/h2-5,14H,1,6-10H2;2*1H;1H2
• InChIKey: JWEBWGCPXUOYJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-1,4-diazepane hydrate dihydrochloride
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-1,4-diazepane hydrate dihydrochloride
• Synonyms: 1-(4-Fluorobenzyl)homopiperazine dihydrochloride hydrate

Database IDs

• MDL Number: MFCD07368777
• PubChem SID: 162087829
• PubChem CID: 2782942

CALCULATED PROPERTIES

• Polarizability: 23.346273 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6662753
• LogD (pH = 7.4): -1.002695
• Log P: 1.581376
• Molar Refractivity: 60.4379 cm^3

PROPERTIES

Safety Information

• Storage Warning: Corrosive