6-chloro-N-[3-(trifluoromethyl)phenyl]pyridazin-3-amine

• ChemBase ID: 274536
• Molecular Formular: C11H7ClF3N3
• Molecular Mass: 273.6415896
• Monoisotopic Mass: 273.02805958
• SMILES: C(c1cc(Nc2nnc(Cl)cc2)ccc1)(F)(F)F
• Canonical SMILES: Clc1ccc(nn1)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H7ClF3N3/c12-9-4-5-10(18-17-9)16-8-3-1-2-7(6-8)11(13,14)15/h1-6H,(H,16,18)
• InChIKey: FZNIGOHKUIIZCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
• IUPAC Traditional name: 6-chloro-N-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
• Synonyms: 6-chloro-N-[3-(trifluoromethyl)phenyl]pyridazin-3-amine

Database IDs

• MDL Number: MFCD11543650
• PubChem SID: 164330446
• PubChem CID: 43235456

CALCULATED PROPERTIES

• Log P: 3.512257
• Molar Refractivity: 64.4039 cm^3
• Polarizability: 22.45281 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.830571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5122411
• LogD (pH = 7.4): 3.5122569

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.072

Product Information

• Purity: 95%