4-(trifluoromethyl)-1H-indazole

• ChemBase ID: 99954
• Molecular Formular: C8H5F3N2
• Molecular Mass: 186.1339096
• Monoisotopic Mass: 186.04048283
• SMILES: [nH]1c2c(c(ccc2)C(F)(F)F)cn1
• Canonical SMILES: FC(c1cccc2c1cn[nH]2)(F)F
• InChI: InChI=1S/C8H5F3N2/c9-8(10,11)6-2-1-3-7-5(6)4-12-13-7/h1-4H,(H,12,13)
• InChIKey: KCWIWQGNCLKDJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)-1H-indazole
• IUPAC Traditional name: 4-(trifluoromethyl)-1H-indazole
• Synonyms: 4-(Trifluoromethyl)-1H-indazole

Database IDs

• CAS Number: 1000339-98-9
• MDL Number: MFCD09263211
• PubChem SID: 162086200
• PubChem CID: 24729335

CALCULATED PROPERTIES

• Acid pKa: 13.290597
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.1741433
• LogD (pH = 7.4): 2.1741555
• Log P: 2.1741562
• Molar Refractivity: 42.0468 cm^3
• Polarizability: 15.716519 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%