1-methyl-5-(trifluoromethyl)-1H-indazol-3-amine

• ChemBase ID: 98951
• Molecular Formular: C9H8F3N3
• Molecular Mass: 215.1751296
• Monoisotopic Mass: 215.06703193
• SMILES: n1(c2ccc(cc2c(n1)N)C(F)(F)F)C
• Canonical SMILES: Nc1nn(c2c1cc(cc2)C(F)(F)F)C
• InChI: InChI=1S/C9H8F3N3/c1-15-7-3-2-5(9(10,11)12)4-6(7)8(13)14-15/h2-4H,1H3,(H2,13,14)
• InChIKey: IRSFDHYOPSXICW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(trifluoromethyl)-1H-indazol-3-amine
• IUPAC Traditional name: 1-methyl-5-(trifluoromethyl)indazol-3-amine
• Synonyms: 1-Methyl-5-(trifluoromethyl)-1H-indazol-3-amine; 3-Amino-1-methyl-5-(trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 5685-69-8
• MDL Number: MFCD07777192
• PubChem SID: 162085274
• PubChem CID: 28875377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0625606
• LogD (pH = 7.4): 2.0633538
• Log P: 2.0633638
• Molar Refractivity: 62.2767 cm^3
• Polarizability: 18.615282 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142°C

Safety Information

• Storage Warning: Toxic/Harmful/Irritant/Light Sensitive/Store under Argon