1-[3-(trifluoromethyl)pyridin-2-yl]-1H-indole-3-carbaldehyde

• ChemBase ID: 39790
• Molecular Formular: C15H9F3N2O
• Molecular Mass: 290.2399696
• Monoisotopic Mass: 290.06669758
• SMILES: n1(c2c(cccn2)C(F)(F)F)cc(c2c1cccc2)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C15H9F3N2O/c16-15(17,18)12-5-3-7-19-14(12)20-8-10(9-21)11-4-1-2-6-13(11)20/h1-9H
• InChIKey: NXLKUMCXCXSPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)pyridin-2-yl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[3-(trifluoromethyl)pyridin-2-yl]indole-3-carbaldehyde
• Synonyms: 1-[3-(Trifluoromethyl)-2-pyridinyl]-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 477848-00-3
• MDL Number: MFCD02570749
• PubChem SID: 161003097
• PubChem CID: 1480033

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5977762
• LogD (pH = 7.4): 3.6013541
• Log P: 3.6014
• Molar Refractivity: 82.8524 cm^3
• Polarizability: 27.12494 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 131 °C; 130-131°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%