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

• ChemBase ID: 263220
• Molecular Formular: C10H8F2N4O
• Molecular Mass: 238.1935264
• Monoisotopic Mass: 238.06661734
• SMILES: n1c(nncc1c1ccc(OC(F)F)cc1)N
• Canonical SMILES: FC(Oc1ccc(cc1)c1cnnc(n1)N)F
• InChI: InChI=1S/C10H8F2N4O/c11-9(12)17-7-3-1-6(2-4-7)8-5-14-16-10(13)15-8/h1-5,9H,(H2,13,15,16)
• InChIKey: PFMAPGSSGCWCJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11185356
• PubChem SID: 164319130
• PubChem CID: 43145511

CALCULATED PROPERTIES

• Acid pKa: 14.403005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7217271
• LogD (pH = 7.4): 1.7219849
• Log P: 1.7219882
• Molar Refractivity: 58.4683 cm^3
• Polarizability: 21.755518 Å^3
• Polar Surface Area: 73.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 223 - 225°C
• Hydrophobicity(logP): 1.754

Product Information

• Purity: 95%