1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine

• ChemBase ID: 493998
• Molecular Formular: C13H18ClFN2
• Molecular Mass: 256.7468232
• Monoisotopic Mass: 256.11425449
• SMILES: N1(Cc2cc(c(cc2)Cl)F)CC(N)CCCC1
• Canonical SMILES: NC1CCCCN(C1)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C13H18ClFN2/c14-12-5-4-10(7-13(12)15)8-17-6-2-1-3-11(16)9-17/h4-5,7,11H,1-3,6,8-9,16H2
• InChIKey: RAVIDAYMPBUBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine
• IUPAC Traditional name: 1-[(4-chloro-3-fluorophenyl)methyl]azepan-3-amine
• Synonyms: 1-(4-chloro-3-fluorobenzyl)azepan-3-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5808152
• LogD (pH = 7.4): 0.59474236
• Log P: 2.7745385
• Molar Refractivity: 69.3839 cm^3
• Polarizability: 27.086506 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.61
• LOG S: -2.29
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 2