1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 96540
• Molecular Formular: C12H6Cl2F3NO
• Molecular Mass: 308.0833496
• Monoisotopic Mass: 306.97785384
• SMILES: n1(c2c(cc(cc2C(F)(F)F)Cl)Cl)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1c(Cl)cc(cc1C(F)(F)F)Cl
• InChI: InChI=1S/C12H6Cl2F3NO/c13-7-4-9(12(15,16)17)11(10(14)5-7)18-3-1-2-8(18)6-19/h1-6H
• InChIKey: YTGXPUFJPDCOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[2,4-dichloro-6-(trifluoromethyl)phenyl]pyrrole-2-carbaldehyde
• Synonyms: 1-[2,4-dichloro-6-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxaldehyde

Database IDs

• MDL Number: MFCD01764781
• PubChem SID: 162083189
• PubChem CID: 2781683

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9203
• LogD (pH = 7.4): 3.9203
• Log P: 3.9203
• Molar Refractivity: 77.8552 cm^3
• Polarizability: 25.210108 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true