[4-(difluoromethoxy)-3-methoxyphenyl]methanamine

• ChemBase ID: 249743
• Molecular Formular: C9H11F2NO2
• Molecular Mass: 203.1859464
• Monoisotopic Mass: 203.07578504
• SMILES: c1(OC(F)F)c(cc(cc1)CN)OC
• Canonical SMILES: COc1cc(CN)ccc1OC(F)F
• InChI: InChI=1S/C9H11F2NO2/c1-13-8-4-6(5-12)2-3-7(8)14-9(10)11/h2-4,9H,5,12H2,1H3
• InChIKey: ZWAKVWRYSDUYIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(difluoromethoxy)-3-methoxyphenyl]methanamine
• IUPAC Traditional name: [4-(difluoromethoxy)-3-methoxyphenyl]methanamine
• Synonyms: 1-[4-(difluoromethoxy)-3-methoxyphenyl]methanamine

Database IDs

• MDL Number: MFCD07323329
• PubChem SID: 164305653
• PubChem CID: 4962644

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2672204
• LogD (pH = 7.4): -0.2539421
• Log P: 1.7104299
• Molar Refractivity: 47.4667 cm^3
• Polarizability: 18.258818 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 1.198

Product Information

• Purity: 95%