1-[4-(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 100444
• Molecular Formular: C11H8F3N
• Molecular Mass: 211.1831296
• Monoisotopic Mass: 211.06088392
• SMILES: n1(c2ccc(cc2)C(F)(F)F)cccc1
• Canonical SMILES: FC(c1ccc(cc1)n1cccc1)(F)F
• InChI: InChI=1S/C11H8F3N/c12-11(13,14)9-3-5-10(6-4-9)15-7-1-2-8-15/h1-8H
• InChIKey: JFGOCJGHXODFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 1-[4-(trifluoromethyl)phenyl]pyrrole
• Synonyms: 1-[4-(Trifluoromethyl)phenyl]pyrrole 95+%; 1-[4-(trifluoromethyl)phenyl]-1H-pyrrole

Database IDs

• CAS Number: 92636-38-9
• MDL Number: MFCD01567129
• PubChem SID: 162086471
• PubChem CID: 2778132

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.4446
• LogD (pH = 7.4): 3.4446
• Log P: 3.4446
• Molar Refractivity: 61.7841 cm^3
• Polarizability: 19.296879 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-111°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%