5-[2-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine

• ChemBase ID: 283294
• Molecular Formular: C10H8F2N4O
• Molecular Mass: 238.1935264
• Monoisotopic Mass: 238.06661734
• SMILES: n1c(c2c(OC(F)F)cccc2)cnnc1N
• Canonical SMILES: FC(Oc1ccccc1c1cnnc(n1)N)F
• InChI: InChI=1S/C10H8F2N4O/c11-9(12)17-8-4-2-1-3-6(8)7-5-14-16-10(13)15-7/h1-5,9H,(H2,13,15,16)
• InChIKey: JOSVPPHTKREXOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine
• IUPAC Traditional name: 5-[2-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine
• Synonyms: 5-[2-(difluoromethoxy)phenyl]-1,2,4-triazin-3-amine

Database IDs

• MDL Number: MFCD11134056
• PubChem SID: 180668825
• PubChem CID: 43134491

CALCULATED PROPERTIES

• Acid pKa: 14.348564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7219255
• LogD (pH = 7.4): 1.7219874
• Log P: 1.7219882
• Molar Refractivity: 58.4683 cm^3
• Polarizability: 21.762257 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%