1-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-1H-pyrrole

• ChemBase ID: 99916
• Molecular Formular: C18H11F6NO
• Molecular Mass: 371.2764592
• Monoisotopic Mass: 371.0744833
• SMILES: O(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(cc1)n1cccc1
• Canonical SMILES: FC(c1cc(Oc2ccc(cc2)n2cccc2)cc(c1)C(F)(F)F)(F)F
• InChI: InChI=1S/C18H11F6NO/c19-17(20,21)12-9-13(18(22,23)24)11-16(10-12)26-15-5-3-14(4-6-15)25-7-1-2-8-25/h1-11H
• InChIKey: XGBWMSNWVGQVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}-1H-pyrrole
• IUPAC Traditional name: 1-{4-[3,5-bis(trifluoromethyl)phenoxy]phenyl}pyrrole
• Synonyms: 1-[4-[3,5-Bis(trifluoromethyl)phenoxy]phenyl]pyrrole 95%

Database IDs

• MDL Number: MFCD00729118
• PubChem SID: 162086162
• PubChem CID: 2773224

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.7564
• LogD (pH = 7.4): 5.7564
• Log P: 5.7564
• Molar Refractivity: 93.9986 cm^3
• Polarizability: 30.854286 Å^3
• Polar Surface Area: 14.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 76-78°C

Safety Information

• Storage Warning: Irritant