1-(4-fluorophenyl)-1,4-diazepane

• ChemBase ID: 261620
• Molecular Formular: C11H15FN2
• Molecular Mass: 194.2486032
• Monoisotopic Mass: 194.12192671
• SMILES: N1(c2ccc(cc2)F)CCCNCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCNCCC1
• InChI: InChI=1S/C11H15FN2/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14/h2-5,13H,1,6-9H2
• InChIKey: ZJBBRYVFIKSKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-1,4-diazepane
• IUPAC Traditional name: 1-(4-fluorophenyl)-1,4-diazepane
• Synonyms: 1-(4-fluorophenyl)-1,4-diazepane

Database IDs

• CAS Number: 751468-47-0
• MDL Number: MFCD08059822
• PubChem SID: 164317530
• PubChem CID: 16119682

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4475776
• LogD (pH = 7.4): -0.4968584
• Log P: 1.748023
• Molar Refractivity: 56.3238 cm^3
• Polarizability: 21.122442 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.945

Product Information

• Purity: 95%