[2-(difluoromethoxy)-6-fluorophenyl]methanamine hydrochloride

• ChemBase ID: 285272
• Molecular Formular: C8H9ClF3NO
• Molecular Mass: 227.6113696
• Monoisotopic Mass: 227.03247625
• SMILES: c1(c(OC(F)F)cccc1F)CN.Cl
• Canonical SMILES: NCc1c(cccc1F)OC(F)F.Cl
• InChI: InChI=1S/C8H8F3NO.ClH/c9-6-2-1-3-7(5(6)4-12)13-8(10)11;/h1-3,8H,4,12H2;1H
• InChIKey: DWSHGBUTBUFECI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethoxy)-6-fluorophenyl]methanamine hydrochloride
• IUPAC Traditional name: [2-(difluoromethoxy)-6-fluorophenyl]methanamine hydrochloride
• Synonyms: [2-(difluoromethoxy)-6-fluorophenyl]methanamine hydrochloride

Database IDs

• MDL Number: MFCD20731225
• PubChem SID: 180670803
• PubChem CID: 56828123

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.68697715
• LogD (pH = 7.4): 0.9135408
• Log P: 2.0108032
• Molar Refractivity: 41.2199 cm^3
• Polarizability: 15.535277 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 116 - 118°C
• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%