1-{[3-(trifluoromethyl)phenyl]methyl}-1H-indole-3-carbaldehyde

• ChemBase ID: 26182
• Molecular Formular: C17H12F3NO
• Molecular Mass: 303.2784896
• Monoisotopic Mass: 303.08709867
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H12F3NO/c18-17(19,20)14-5-3-4-12(8-14)9-21-10-13(11-22)15-6-1-2-7-16(15)21/h1-8,10-11H,9H2
• InChIKey: SFIVSAJWGJMMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(trifluoromethyl)phenyl]methyl}-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-{[3-(trifluoromethyl)phenyl]methyl}indole-3-carbaldehyde
• Synonyms: 1-[3-(Trifluoromethyl)benzyl]-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02314433
• PubChem SID: 160989489
• PubChem CID: 819948

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.610508
• LogD (pH = 7.4): 4.610508
• Log P: 4.610508
• Molar Refractivity: 79.2115 cm^3
• Polarizability: 29.716457 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false