[2-(difluoromethoxy)-5-methylphenyl]methanamine

• ChemBase ID: 237380
• Molecular Formular: C9H11F2NO
• Molecular Mass: 187.1865464
• Monoisotopic Mass: 187.08087042
• SMILES: c1(c(OC(F)F)ccc(c1)C)CN
• Canonical SMILES: NCc1cc(C)ccc1OC(F)F
• InChI: InChI=1S/C9H11F2NO/c1-6-2-3-8(13-9(10)11)7(4-6)5-12/h2-4,9H,5,12H2,1H3
• InChIKey: RXPQQMNEZKRSKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(difluoromethoxy)-5-methylphenyl]methanamine
• IUPAC Traditional name: [2-(difluoromethoxy)-5-methylphenyl]methanamine
• Synonyms: [2-(difluoromethoxy)-5-methylphenyl]methanamine

Database IDs

• MDL Number: MFCD18331108
• PubChem SID: 164293290
• PubChem CID: 63322826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.51424474
• LogD (pH = 7.4): 0.8221764
• Log P: 2.3815227
• Molar Refractivity: 46.0447 cm^3
• Polarizability: 17.442766 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.958

Product Information

• Purity: 95%