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

• ChemBase ID: 233113
• Molecular Formular: C10H14ClF2NO2
• Molecular Mass: 253.6734664
• Monoisotopic Mass: 253.06811281
• SMILES: c1(OC(F)F)c(cc(cc1)CNC)OC.Cl
• Canonical SMILES: CNCc1ccc(c(c1)OC)OC(F)F.Cl
• InChI: InChI=1S/C10H13F2NO2.ClH/c1-13-6-7-3-4-8(15-10(11)12)9(5-7)14-2;/h3-5,10,13H,6H2,1-2H3;1H
• InChIKey: SDYDATSMNAJAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08448133
• PubChem SID: 164289023
• PubChem CID: 43810402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0132086
• LogD (pH = 7.4): 0.16063637
• Log P: 2.1430104
• Molar Refractivity: 52.2413 cm^3
• Polarizability: 20.073952 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 1.614

Product Information

• Purity: 95%
• Salt Data: HCl