2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 231939
• Molecular Formular: C13H12F3N
• Molecular Mass: 239.2362896
• Monoisotopic Mass: 239.09218405
• SMILES: n1(c2cc(C(F)(F)F)ccc2)c(ccc1C)C
• Canonical SMILES: Cc1ccc(n1c1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C13H12F3N/c1-9-6-7-10(2)17(9)12-5-3-4-11(8-12)13(14,15)16/h3-8H,1-2H3
• InChIKey: DVPGIUYXJKUREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrole
• Synonyms: 2,5-Dimethyl-1-(3-trifluoromethyl-phenyl)-1H-pyrrole

Database IDs

• CAS Number: 570-04-7
• MDL Number: MFCD03228549
• PubChem SID: 164287849
• PubChem CID: 2478579

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4736
• LogD (pH = 7.4): 3.4736
• Log P: 3.4736
• Molar Refractivity: 72.0835 cm^3
• Polarizability: 22.797543 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.074

Product Information

• Purity: 95%