1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 96515
• Molecular Formular: C11H6Cl2F3N
• Molecular Mass: 280.0732496
• Monoisotopic Mass: 278.98293922
• SMILES: n1(c2c(cc(cc2Cl)C(F)(F)F)Cl)cccc1
• Canonical SMILES: FC(c1cc(Cl)c(c(c1)Cl)n1cccc1)(F)F
• InChI: InChI=1S/C11H6Cl2F3N/c12-8-5-7(11(14,15)16)6-9(13)10(8)17-3-1-2-4-17/h1-6H
• InChIKey: DQNDNYMRQWSEJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrrole
• IUPAC Traditional name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrrole
• Synonyms: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-1H-pyrrole

Database IDs

• MDL Number: MFCD00278514
• PubChem SID: 162083164
• PubChem CID: 2781639

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4806
• LogD (pH = 7.4): 4.4806
• Log P: 4.4806
• Molar Refractivity: 71.3937 cm^3
• Polarizability: 23.254522 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true