2-(3-fluorophenyl)azepane

• ChemBase ID: 37947
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: c1(C2NCCCCC2)cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C1CCCCCN1
• InChI: InChI=1S/C12H16FN/c13-11-6-4-5-10(9-11)12-7-2-1-3-8-14-12/h4-6,9,12,14H,1-3,7-8H2
• InChIKey: FKCWIPFGJXWSCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)azepane
• IUPAC Traditional name: 2-(3-fluorophenyl)azepane
• Synonyms: 2-(3-Fluorophenyl)azepane

Database IDs

• CAS Number: 383130-06-1
• MDL Number: MFCD02663778
• PubChem SID: 161001254
• PubChem CID: 3374144

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.17353375
• LogD (pH = 7.4): 0.7178731
• Log P: 3.0289984
• Molar Refractivity: 55.9356 cm^3
• Polarizability: 21.819519 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false