1-[4-chloro-2-(trifluoromethyl)phenyl]-1H-pyrrole

• ChemBase ID: 95635
• Molecular Formular: C11H7ClF3N
• Molecular Mass: 245.6281896
• Monoisotopic Mass: 245.02191157
• SMILES: n1(c2c(cc(cc2)Cl)C(F)(F)F)cccc1
• Canonical SMILES: Clc1ccc(c(c1)C(F)(F)F)n1cccc1
• InChI: InChI=1S/C11H7ClF3N/c12-8-3-4-10(16-5-1-2-6-16)9(7-8)11(13,14)15/h1-7H
• InChIKey: AOVXYABAQIPZPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01569967
• PubChem SID: 162082284
• PubChem CID: 2780145

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.9626
• LogD (pH = 7.4): 3.9626
• Log P: 3.9626
• Molar Refractivity: 66.5889 cm^3
• Polarizability: 21.249538 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true