1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 96517
• Molecular Formular: C14H10Cl2F3NO
• Molecular Mass: 336.1365096
• Monoisotopic Mass: 335.00915397
• SMILES: n1(c2c(cc(cc2Cl)C(F)(F)F)Cl)c(cc(c1C)C=O)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1c(Cl)cc(cc1Cl)C(F)(F)F)C
• InChI: InChI=1S/C14H10Cl2F3NO/c1-7-3-9(6-21)8(2)20(7)13-11(15)4-10(5-12(13)16)14(17,18)19/h3-6H,1-2H3
• InChIKey: IZOYFORQOPLAFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2,5-dimethyl-1H-pyrrole-3-carboxaldehyde

Database IDs

• MDL Number: MFCD00278517
• PubChem SID: 162083166
• PubChem CID: 2781641

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1851
• LogD (pH = 7.4): 4.1851
• Log P: 4.1851
• Molar Refractivity: 88.2771 cm^3
• Polarizability: 28.696398 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true