2-(2-fluorophenyl)azepane

• ChemBase ID: 19446
• Molecular Formular: C12H16FN
• Molecular Mass: 193.2605432
• Monoisotopic Mass: 193.12667774
• SMILES: c1(C2NCCCCC2)c(F)cccc1
• Canonical SMILES: Fc1ccccc1C1CCCCCN1
• InChI: InChI=1S/C12H16FN/c13-11-7-4-3-6-10(11)12-8-2-1-5-9-14-12/h3-4,6-7,12,14H,1-2,5,8-9H2
• InChIKey: IPRHCTINBVZBNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 383130-04-9
• MDL Number: MFCD02663777
• PubChem SID: 160982753
• PubChem CID: 3931963

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.098801754
• LogD (pH = 7.4): 1.1775082
• Log P: 3.0289984
• Molar Refractivity: 55.9356 cm^3
• Polarizability: 21.819374 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