3-(azepane-1-carbonyl)-4-fluoroaniline

• ChemBase ID: 121333
• Molecular Formular: C13H17FN2O
• Molecular Mass: 236.2852832
• Monoisotopic Mass: 236.13249139
• SMILES: c1(C(=O)N2CCCCCC2)c(ccc(c1)N)F
• Canonical SMILES: O=C(c1cc(N)ccc1F)N1CCCCCC1
• InChI: InChI=1S/C13H17FN2O/c14-12-6-5-10(15)9-11(12)13(17)16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,15H2
• InChIKey: YUVABIMESSBNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162215686
• PubChem CID: 43510691

CALCULATED PROPERTIES

• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8785906
• LogD (pH = 7.4): 1.8799319
• Log P: 1.879949
• Molar Refractivity: 66.5896 cm^3
• Polarizability: 24.29944 Å^3