3-bromo-6-(trifluoromethyl)-1H-indole-5-carbonitrile

• ChemBase ID: 44029
• Molecular Formular: C10H4BrF3N2
• Molecular Mass: 289.0513696
• Monoisotopic Mass: 287.9509948
• SMILES: c12c([nH]cc2Br)cc(C(F)(F)F)c(c1)C#N
• Canonical SMILES: N#Cc1cc2c(Br)c[nH]c2cc1C(F)(F)F
• InChI: InChI=1S/C10H4BrF3N2/c11-8-4-16-9-2-7(10(12,13)14)5(3-15)1-6(8)9/h1-2,4,16H
• InChIKey: BVMAIEYRGNKDNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-(trifluoromethyl)-1H-indole-5-carbonitrile
• IUPAC Traditional name: 3-bromo-6-(trifluoromethyl)-1H-indole-5-carbonitrile
• Synonyms: 3-Bromo-6-(trifluoromethyl)-1H-indole-5-carbonitrile

Database IDs

• MDL Number: MFCD12827794
• PubChem SID: 162048792
• PubChem CID: 45588323

CALCULATED PROPERTIES

• Acid pKa: 14.484459
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5747051
• LogD (pH = 7.4): 3.5747051
• Log P: 3.5747051
• Molar Refractivity: 56.4626 cm^3
• Polarizability: 21.45425 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%