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

• ChemBase ID: 143778
• Molecular Formular: C12H21Cl2FN2O
• Molecular Mass: 299.2123432
• Monoisotopic Mass: 298.10149688
• SMILES: c1ccc(c(c1)CN1CCCNCC1)F.O.Cl.Cl
• Canonical SMILES: Fc1ccccc1CN1CCNCCC1.O.Cl.Cl
• InChI: InChI=1S/C12H17FN2.2ClH.H2O/c13-12-5-2-1-4-11(12)10-15-8-3-6-14-7-9-15;;;/h1-2,4-5,14H,3,6-10H2;2*1H;1H2
• InChIKey: XWUHQIPTLXDICG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483381
• PubChem SID: 162237995
• PubChem CID: 47000648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5038607
• LogD (pH = 7.4): -0.9783566
• Log P: 1.581376
• Molar Refractivity: 60.4379 cm^3
• Polarizability: 23.346125 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H21Cl2FN2O

DETAILS

Sigma Aldrich - CBR00612

Other Notes
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