2-(trifluoromethyl)-1H-indole

• ChemBase ID: 50518
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: [nH]1c(cc2ccccc12)C(F)(F)F
• Canonical SMILES: FC(c1cc2c([nH]1)cccc2)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)8-5-6-3-1-2-4-7(6)13-8/h1-5,13H
• InChIKey: QFHVHZJGQWMBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1H-indole
• IUPAC Traditional name: 2-(trifluoromethyl)-1H-indole
• Synonyms: 2-(Trifluoromethyl)-1H-indole

Database IDs

• CAS Number: 51310-54-4
• MDL Number: MFCD04972104
• PubChem SID: 162055281
• PubChem CID: 10932124

CALCULATED PROPERTIES

• Acid pKa: 13.459336
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.8698573
• LogD (pH = 7.4): 2.869857
• Log P: 2.8698573
• Molar Refractivity: 42.9957 cm^3
• Polarizability: 16.529545 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%