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

• ChemBase ID: 96479
• Molecular Formular: C11H7BrF3NO
• Molecular Mass: 306.0785896
• Monoisotopic Mass: 304.96631051
• SMILES: n1(c2ccc(cc2Br)OC(F)(F)F)cccc1
• Canonical SMILES: Brc1cc(ccc1n1cccc1)OC(F)(F)F
• InChI: InChI=1S/C11H7BrF3NO/c12-9-7-8(17-11(13,14)15)3-4-10(9)16-5-1-2-6-16/h1-7H
• InChIKey: ZZIRXJAMGNTMSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02090186
• PubChem SID: 162083128
• PubChem CID: 2781574

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.0361
• LogD (pH = 7.4): 5.0361
• Log P: 5.0361
• Molar Refractivity: 66.5035 cm^3
• Polarizability: 23.113247 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false