2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-indol-3-yl}acetonitrile

• ChemBase ID: 40006
• Molecular Formular: C16H9ClF3N3
• Molecular Mass: 335.7109696
• Monoisotopic Mass: 335.04370964
• SMILES: n1(c2ncc(cc2Cl)C(F)(F)F)cc(c2c1cccc2)CC#N
• Canonical SMILES: N#CCc1cn(c2c1cccc2)c1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C16H9ClF3N3/c17-13-7-11(16(18,19)20)8-22-15(13)23-9-10(5-6-21)12-3-1-2-4-14(12)23/h1-4,7-9H,5H2
• InChIKey: GRDVSMNUJZGQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-indol-3-yl}acetonitrile
• IUPAC Traditional name: 2-{1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]indol-3-yl}acetonitrile
• Synonyms: 2-{1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-1H-indol-3-yl}acetonitrile; 1-[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-1H-indol-3-ylacetonitrile 97%

Database IDs

• CAS Number: 303152-93-4
• MDL Number: MFCD00664465
• PubChem SID: 162044769
• PubChem CID: 2773882

CALCULATED PROPERTIES

• Acid pKa: 13.989751
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9122338
• LogD (pH = 7.4): 3.9122992
• Log P: 3.9123
• Molar Refractivity: 91.3601 cm^3
• Polarizability: 30.681488 Å^3
• Polar Surface Area: 41.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106 °C; 104-106°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%