5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium

C17H9BrCl3F4NO — CID 56942003

IUPAC5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
SMILES[O-][N+]1=C(c2ccc(F)c(Br)c2)CC(c2cc(Cl)c(Cl)c(Cl)c2)(C(F)(F)F)C1
InChIInChI=1S/C17H9BrCl3F4NO/c18-10-3-8(1-2-13(10)22)14-6-16(7-26(14)27,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2
InChIKeyZSGPZSNJPFTPDS-UHFFFAOYSA-N
MW505.52 g/mol
LogP6.75
Rot. Bonds2

About 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium

5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium (PubChem CID 56942003) has the molecular formula C17H9BrCl3F4NO and a molecular weight of 505.52 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
PubChem CID56942003
Molecular FormulaC17H9BrCl3F4NO
Molecular Weight505.52 g/mol
Exact Mass502.89
IUPAC Name5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium
SMILES[O-][N+]1=C(c2ccc(F)c(Br)c2)CC(c2cc(Cl)c(Cl)c(Cl)c2)(C(F)(F)F)C1
InChIInChI=1S/C17H9BrCl3F4NO/c18-10-3-8(1-2-13(10)22)14-6-16(7-26(14)27,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2
InChIKeyZSGPZSNJPFTPDS-UHFFFAOYSA-N
XLogP6.75
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.52
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(3-bromo-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 45257781
5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 54589407
(3R)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 58077609
(3S)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrole
CID 58077615
5-[3-Bromo-4-(bromomethyl)phenyl]-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 58092106
2-(4-bromophenyl)-4-(3,5-dichlorophenyl)-4-trifluoromethyl-4,5-dihydro-3H-pyrrole
CID 86648072
5-(4-bromo-3-chloro-phenyl)-3-(3,5-dichloro-phenyl)-3-trifluoromethyl-3,4-dihydro-2H-pyrrole
CID 86691048
2-Bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090854
1-[5-(3-Bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone
CID 88891003
1-[(3S,4R)-5-(3-bromo-4-fluorophenyl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-4-yl]ethanone
CID 88891006
(4R)-2-(3-Methyl-4-bromophenyl)-4beta-(3,5-dichlorophenyl)-4-(trifluoromethyl)-1-pyrroline 1-oxide
CID 102494376
5-(3-Bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 123465711

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The IUPAC name of 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium (CID 56942003) is 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium.
What is the SMILES notation for 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The canonical SMILES for 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium is [O-][N+]1=C(c2ccc(F)c(Br)c2)CC(c2cc(Cl)c(Cl)c(Cl)c2)(C(F)(F)F)C1.
What is the InChIKey of 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
The InChIKey is ZSGPZSNJPFTPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrCl3F4NO/c18-10-3-8(1-2-13(10)22)14-6-16(7-26(14)27,17(23,24)25)9-4-11(19)15(21)12(20)5-9/h1-5H,6-7H2.
What are the key properties of 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium?
5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium has a molecular weight of 505.52 g/mol, XLogP of 6.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenyl)-1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium is sourced from PubChem (CID 56942003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).