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

• ChemBase ID: 17558
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: c1(CN2CCCNCC2)cc(ccc1)F
• Canonical SMILES: Fc1cccc(c1)CN1CCNCCC1
• InChI: InChI=1S/C12H17FN2/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
• InChIKey: GUVOCHQLYVTSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03407494
• PubChem SID: 160980865
• PubChem CID: 3163330

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