N-{[4-(difluoromethoxy)-3-ethoxyphenyl]methyl}cyclopropanamine

• ChemBase ID: 249973
• Molecular Formular: C13H17F2NO2
• Molecular Mass: 257.2763864
• Monoisotopic Mass: 257.12273523
• SMILES: c1(OC(F)F)c(cc(CNC2CC2)cc1)OCC
• Canonical SMILES: CCOc1cc(CNC2CC2)ccc1OC(F)F
• InChI: InChI=1S/C13H17F2NO2/c1-2-17-12-7-9(8-16-10-4-5-10)3-6-11(12)18-13(14)15/h3,6-7,10,13,16H,2,4-5,8H2,1H3
• InChIKey: FNKYJIXUDWRHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(difluoromethoxy)-3-ethoxyphenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[4-(difluoromethoxy)-3-ethoxyphenyl]methyl}cyclopropanamine
• Synonyms: N-[4-(difluoromethoxy)-3-ethoxybenzyl]cyclopropanamine

Database IDs

• MDL Number: MFCD07330390
• PubChem SID: 164305883
• PubChem CID: 4962829

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13648438
• LogD (pH = 7.4): 1.2111319
• Log P: 2.9653828
• Molar Refractivity: 64.2011 cm^3
• Polarizability: 24.832085 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.497

Product Information

• Purity: 95%