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

• ChemBase ID: 96545
• Molecular Formular: C13H10Cl2F3N
• Molecular Mass: 308.1264096
• Monoisotopic Mass: 307.01423935
• SMILES: n1(c2c(cc(cc2Cl)Cl)C(F)(F)F)c(ccc1C)C
• Canonical SMILES: Clc1cc(Cl)c(c(c1)C(F)(F)F)n1c(C)ccc1C
• InChI: InChI=1S/C13H10Cl2F3N/c1-7-3-4-8(2)19(7)12-10(13(16,17)18)5-9(14)6-11(12)15/h3-6H,1-2H3
• InChIKey: XXEPZQWDHYRSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00662458
• PubChem SID: 162083194
• PubChem CID: 2781690

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 4.5096
• LogD (pH = 7.4): 4.5096
• Log P: 4.5096
• Molar Refractivity: 81.6931 cm^3
• Polarizability: 26.713324 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 0