2-(azepan-1-yl)-5-fluoroaniline

• ChemBase ID: 47722
• Molecular Formular: C12H17FN2
• Molecular Mass: 208.2751832
• Monoisotopic Mass: 208.13757677
• SMILES: c1(N2CCCCCC2)c(cc(cc1)F)N
• Canonical SMILES: Fc1ccc(c(c1)N)N1CCCCCC1
• InChI: InChI=1S/C12H17FN2/c13-10-5-6-12(11(14)9-10)15-7-3-1-2-4-8-15/h5-6,9H,1-4,7-8,14H2
• InChIKey: BRZSYCIGSXBGJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(azepan-1-yl)-5-fluoroaniline
• IUPAC Traditional name: 2-(azepan-1-yl)-5-fluoroaniline
• Synonyms: 2-(1-Azepanyl)-5-fluoroaniline

Database IDs

• MDL Number: MFCD04971028
• PubChem SID: 162052485
• PubChem CID: 6485407

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.573059
• LogD (pH = 7.4): 2.6883137
• Log P: 2.6900005
• Molar Refractivity: 62.1464 cm^3
• Polarizability: 22.580189 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false