5-(azepane-1-carbonyl)-2-fluoroaniline

• ChemBase ID: 121219
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: C(=O)(N1CCCCCC1)c1cc(c(cc1)F)N
• Canonical SMILES: O=C(c1ccc(c(c1)N)F)N1CCCCCC1
• InChI: InChI=1S/C13H17FN2O/c14-11-6-5-10(9-12(11)15)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2
• InChIKey: JRCCTRHIKJPSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(azepane-1-carbonyl)-2-fluoroaniline
• IUPAC Traditional name: 5-(azepane-1-carbonyl)-2-fluoroaniline
• Synonyms: (3-amino-4-fluorophenyl)(azepan-1-yl)methanone

Database IDs

• PubChem SID: 162215572
• PubChem CID: 43436879

CALCULATED PROPERTIES

• Acid pKa: 17.968704
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8799042
• LogD (pH = 7.4): 1.8799485
• Log P: 1.879949
• Molar Refractivity: 66.5896 cm^3
• Polarizability: 24.298603 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true