3-[4-(trifluoromethyl)phenyl]-1H-indazol-5-amine

• ChemBase ID: 796887
• Molecular Formular: C14H10F3N3
• Molecular Mass: 277.2445096
• Monoisotopic Mass: 277.082682
• SMILES: c1(n[nH]c2ccc(cc12)N)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1cc(N)cc2)(F)F
• InChI: InChI=1S/C14H10F3N3/c15-14(16,17)9-3-1-8(2-4-9)13-11-7-10(18)5-6-12(11)19-20-13/h1-7H,18H2,(H,19,20)
• InChIKey: VDYFRTNIZZMSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]-1H-indazol-5-amine
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]-1H-indazol-5-amine
• Synonyms: 3-(4-(TrifluoroMethyl)phenyl)-1H-indazol-5-aMine

Database IDs

• CAS Number: 1356087-80-3

CALCULATED PROPERTIES

• Acid pKa: 14.597408
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.376776
• LogD (pH = 7.4): 3.3782866
• Log P: 3.378306
• Molar Refractivity: 71.5114 cm^3
• Polarizability: 27.623192 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%