3-bromo-5-(trifluoromethyl)-1H-indole-7-carbonitrile

• ChemBase ID: 51464
• Molecular Formular: C10H4BrF3N2
• Molecular Mass: 289.0513696
• Monoisotopic Mass: 287.9509948
• SMILES: c12c([nH]cc2Br)c(C#N)cc(C(F)(F)F)c1
• Canonical SMILES: N#Cc1cc(cc2c1[nH]cc2Br)C(F)(F)F
• InChI: InChI=1S/C10H4BrF3N2/c11-8-4-16-9-5(3-15)1-6(2-7(8)9)10(12,13)14/h1-2,4,16H
• InChIKey: FAPOKMAAFSGWTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-(trifluoromethyl)-1H-indole-7-carbonitrile
• IUPAC Traditional name: 3-bromo-5-(trifluoromethyl)-1H-indole-7-carbonitrile
• Synonyms: 3-Bromo-5-(trifluoromethyl)-1H-indole-7-carbonitrile; 3-Bromo-7-cyano-5-(trifluoromethyl)-1H-indole

Database IDs

• MDL Number: MFCD16622766
• PubChem SID: 162056227
• PubChem CID: 51072000

CALCULATED PROPERTIES

• Acid pKa: 13.492325
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.5747051
• LogD (pH = 7.4): 3.574705
• Log P: 3.5747051
• Molar Refractivity: 56.4626 cm^3
• Polarizability: 21.457651 Å^3
• Polar Surface Area: 39.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Store under Argon/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%