6-(trifluoromethyl)-1H-indazol-3-amine

• ChemBase ID: 41780
• Molecular Formular: C8H6F3N3
• Molecular Mass: 201.1485496
• Monoisotopic Mass: 201.05138187
• SMILES: c1c(cc2c(c1)c(n[nH]2)N)C(F)(F)F
• Canonical SMILES: Nc1n[nH]c2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C8H6F3N3/c9-8(10,11)4-1-2-5-6(3-4)13-14-7(5)12/h1-3H,(H3,12,13,14)
• InChIKey: ZMPFPQFXUYYHSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-1H-indazol-3-amine
• IUPAC Traditional name: 6-(trifluoromethyl)-1H-indazol-3-amine
• Synonyms: 6-(Trifluoromethyl)-1H-indazol-3-amine; 6-(Trifluoromethyl)-1H-indazol-3-amine; 3-Amino-6-(trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 2250-55-7
• MDL Number: MFCD03426695
• PubChem SID: 162046543
• PubChem CID: 817909

CALCULATED PROPERTIES

• Acid pKa: 15.0040865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9384917
• LogD (pH = 7.4): 1.9396727
• Log P: 1.9396877
• Molar Refractivity: 47.0607 cm^3
• Polarizability: 16.881468 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-165°C; 170 - 172 °C; 170-172°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%