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

• ChemBase ID: 250445
• Molecular Formular: C12H16ClF2NO2
• Molecular Mass: 279.7107464
• Monoisotopic Mass: 279.08376288
• SMILES: c1(OC(F)F)c(cc(CNC2CC2)cc1)OC.Cl
• Canonical SMILES: COc1cc(CNC2CC2)ccc1OC(F)F.Cl
• InChI: InChI=1S/C12H15F2NO2.ClH/c1-16-11-6-8(7-15-9-3-4-9)2-5-10(11)17-12(13)14;/h2,5-6,9,12,15H,3-4,7H2,1H3;1H
• InChIKey: VUVBZBGIYIZUAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}cyclopropanamine hydrochloride
• IUPAC Traditional name: N-{[4-(difluoromethoxy)-3-methoxyphenyl]methyl}cyclopropanamine hydrochloride
• Synonyms: N-[4-(difluoromethoxy)-3-methoxybenzyl]cyclopropanamine hydrochloride

Database IDs

• MDL Number: MFCD07348554
• PubChem SID: 164306355
• PubChem CID: 16257390

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4937308
• LogD (pH = 7.4): 0.85280985
• Log P: 2.6085749
• Molar Refractivity: 59.4525 cm^3
• Polarizability: 23.009241 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 192°C
• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%
• Salt Data: HCl