1-[2-bromo-4-(trifluoromethoxy)phenyl]-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 96478
• Molecular Formular: C13H11BrF3NO
• Molecular Mass: 334.1317496
• Monoisotopic Mass: 332.99761064
• SMILES: n1(c2c(cc(cc2)OC(F)(F)F)Br)c(ccc1C)C
• Canonical SMILES: Cc1ccc(n1c1ccc(cc1Br)OC(F)(F)F)C
• InChI: InChI=1S/C13H11BrF3NO/c1-8-3-4-9(2)18(8)12-6-5-10(7-11(12)14)19-13(15,16)17/h3-7H,1-2H3
• InChIKey: WYUNFFFYRXWGIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174009
• PubChem SID: 162083127
• PubChem CID: 2781573

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0651
• LogD (pH = 7.4): 5.0651
• Log P: 5.0651
• Molar Refractivity: 76.8029 cm^3
• Polarizability: 26.557695 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false