3-fluoroazepane

• ChemBase ID: 281936
• Molecular Formular: C6H12FN
• Molecular Mass: 117.1645832
• Monoisotopic Mass: 117.09537761
• SMILES: N1CC(F)CCCC1
• Canonical SMILES: FC1CCCCNC1
• InChI: InChI=1S/C6H12FN/c7-6-3-1-2-4-8-5-6/h6,8H,1-5H2
• InChIKey: KXEWKVSEVOAHDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoroazepane
• IUPAC Traditional name: 3-fluoroazepane
• Synonyms: 3-fluoroazepane

Database IDs

• MDL Number: MFCD16547755
• PubChem SID: 180667467
• PubChem CID: 47003592

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.1589544
• LogD (pH = 7.4): -0.75652295
• Log P: 0.9182445
• Molar Refractivity: 31.1058 cm^3
• Polarizability: 12.27355 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.337

Product Information

• Purity: 95%