6-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole

• ChemBase ID: 798709
• Molecular Formular: C13H12F3N
• Molecular Mass: 239.2362896
• Monoisotopic Mass: 239.09218405
• SMILES: C1CCc2c(C1)[nH]c1ccc(cc21)C(F)(F)F
• Canonical SMILES: FC(c1ccc2c(c1)c1CCCCc1[nH]2)(F)F
• InChI: InChI=1S/C13H12F3N/c14-13(15,16)8-5-6-12-10(7-8)9-3-1-2-4-11(9)17-12/h5-7,17H,1-4H2
• InChIKey: HINYVRIEKBPDTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)-2,3,4,9-tetrahydro-1H-carbazole
• IUPAC Traditional name: 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5H-carbazole
• Synonyms: 3-(trifluoromethyl)-6,7,8,9-tetrahydro-5h-carbazole

Database IDs

• CAS Number: 2805-84-7

CALCULATED PROPERTIES

• Acid pKa: 17.19631
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.166204
• LogD (pH = 7.4): 4.166204
• Log P: 4.166204
• Molar Refractivity: 60.6319 cm^3
• Polarizability: 22.960402 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%