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

• ChemBase ID: 95155
• Molecular Formular: C13H12F3N
• Molecular Mass: 239.2362896
• Monoisotopic Mass: 239.09218405
• SMILES: n1(c2ccc(cc2)C(F)(F)F)c(ccc1C)C
• Canonical SMILES: FC(c1ccc(cc1)n1c(C)ccc1C)(F)F
• InChI: InChI=1S/C13H12F3N/c1-9-3-4-10(2)17(9)12-7-5-11(6-8-12)13(14,15)16/h3-8H,1-2H3
• InChIKey: UWHVRMCDWMXTOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrrole
• Synonyms: 2,5-Dimethyl-1-[4-(trifluoromethyl)phenyl]-1H-pyrrole 97%

Database IDs

• CAS Number: 570-05-8
• MDL Number: MFCD00085042
• PubChem SID: 162081805
• PubChem CID: 2737125

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: 22.796656 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-72°C

Safety Information

• Storage Warning: Irritant