7-chloro-4-(trifluoromethyl)-1H-indole-2-carbaldehyde

• ChemBase ID: 15613
• Molecular Formular: C10H5ClF3NO
• Molecular Mass: 247.6010096
• Monoisotopic Mass: 247.00117613
• SMILES: c1cc(c2c(c1Cl)[nH]c(c2)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1[nH]c2c(c1)c(ccc2Cl)C(F)(F)F
• InChI: InChI=1S/C10H5ClF3NO/c11-8-2-1-7(10(12,13)14)6-3-5(4-16)15-9(6)8/h1-4,15H
• InChIKey: MUBXCNUFJUYJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-4-(trifluoromethyl)-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 7-chloro-4-(trifluoromethyl)-1H-indole-2-carbaldehyde
• Synonyms: 7-Chloro-4-(trifluoromethyl)-1H-indole-2-carbaldehyde

Database IDs

• MDL Number: MFCD06800444
• PubChem SID: 160978920
• PubChem CID: 23004689

CALCULATED PROPERTIES

• Acid pKa: 11.357463
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.186404
• LogD (pH = 7.4): 3.1863625
• Log P: 3.1864045
• Molar Refractivity: 54.3845 cm^3
• Polarizability: 20.485144 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false