6-(trifluoromethyl)pyridazin-3-amine

• ChemBase ID: 249061
• Molecular Formular: C5H4F3N3
• Molecular Mass: 163.1005696
• Monoisotopic Mass: 163.0357318
• SMILES: C(c1nnc(cc1)N)(F)(F)F
• Canonical SMILES: FC(c1ccc(nn1)N)(F)F
• InChI: InChI=1S/C5H4F3N3/c6-5(7,8)3-1-2-4(9)11-10-3/h1-2H,(H2,9,11)
• InChIKey: WPZXOYUWWTZHFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)pyridazin-3-amine
• IUPAC Traditional name: 6-(trifluoromethyl)pyridazin-3-amine
• Synonyms: 6-(trifluoromethyl)pyridazin-3-amine

Database IDs

• CAS Number: 935777-24-5
• MDL Number: MFCD13189559
• PubChem SID: 164304971
• PubChem CID: 59805859

CALCULATED PROPERTIES

• Acid pKa: 19.609375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8047748
• LogD (pH = 7.4): 0.8050306
• Log P: 0.8050338
• Molar Refractivity: 34.38 cm^3
• Polarizability: 11.168464 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.562

Product Information

• Purity: 95%; 98%