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

• ChemBase ID: 267125
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: c1(CN2CCCNCC2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1CN1CCNCCC1
• InChI: InChI=1S/C12H17FN2/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
• InChIKey: MIIIOVWEOPQCKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-1,4-diazepane
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-1,4-diazepane
• Synonyms: 1-[(2-fluorophenyl)methyl]-1,4-diazepane; 1-(2-fluorobenzyl)-1,4-diazepane

Database IDs

• CAS Number: 775561-26-7
• MDL Number: MFCD03407493
• PubChem SID: 164323035
• PubChem CID: 20115208

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

Physical Property

• Hydrophobicity(logP): 2.014

Product Information

• Purity: 95%