[6-(difluoromethoxy)pyridin-3-yl]methanamine

• ChemBase ID: 796941
• Molecular Formular: C7H8F2N2O
• Molecular Mass: 174.1480264
• Monoisotopic Mass: 174.06046933
• SMILES: C(N)c1cnc(cc1)OC(F)F
• Canonical SMILES: NCc1ccc(nc1)OC(F)F
• InChI: InChI=1S/C7H8F2N2O/c8-7(9)12-6-2-1-5(3-10)4-11-6/h1-2,4,7H,3,10H2
• InChIKey: HSOFZBGNUGJSBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [6-(difluoromethoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [6-(difluoromethoxy)pyridin-3-yl]methanamine
• Synonyms: (6-(DifluoroMethoxy)pyridin-3-yl)MethanaMine

Database IDs

• CAS Number: 1198103-43-3

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6924514
• LogD (pH = 7.4): -0.48169848
• Log P: 1.2448863
• Molar Refractivity: 39.1601 cm^3
• Polarizability: 14.886507 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%