4-(trifluoromethyl)-1H-indole

• ChemBase ID: 118532
• Molecular Formular: C9H6F3N
• Molecular Mass: 185.1458496
• Monoisotopic Mass: 185.04523386
• SMILES: C(c1c2c([nH]cc2)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc2c1cc[nH]2)(F)F
• InChI: InChI=1S/C9H6F3N/c10-9(11,12)7-2-1-3-8-6(7)4-5-13-8/h1-5,13H
• InChIKey: YTVBZSLUNRYKID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 128562-95-8
• MDL Number: MFCD09954766
• PubChem SID: 162098505
• PubChem CID: 19803703

CALCULATED PROPERTIES

• Acid pKa: 16.109787
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.9498563
• LogD (pH = 7.4): 2.9498563
• Log P: 2.9498563
• Molar Refractivity: 43.1182 cm^3
• Polarizability: 16.527891 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.20776

Product Information

• Purity: 95+%