1-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 95286
• Molecular Formular: C12H10F3NO
• Molecular Mass: 241.2091096
• Monoisotopic Mass: 241.07144861
• SMILES: n1(c2cc(ccc2OC)C(F)(F)F)cccc1
• Canonical SMILES: COc1ccc(cc1n1cccc1)C(F)(F)F
• InChI: InChI=1S/C12H10F3NO/c1-17-11-5-4-9(12(13,14)15)8-10(11)16-6-2-3-7-16/h2-8H,1H3
• InChIKey: ZMNZWMUWFNFGAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 1-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrole
• Synonyms: 1-[2-methoxy-5-(trifluoromethyl)phenyl]-1H-pyrrole

Database IDs

• MDL Number: MFCD00097791
• PubChem SID: 162081936
• PubChem CID: 2779505

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1919
• LogD (pH = 7.4): 3.1919
• Log P: 3.1919
• Molar Refractivity: 68.2473 cm^3
• Polarizability: 21.85975 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true