2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile

C18H9Cl3F4N2O — CID 56942286

IUPAC2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile
SMILESN#Cc1cc(C2=[N+]([O-])CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C18H9Cl3F4N2O/c19-12-4-11(5-13(20)16(12)21)17(18(23,24)25)6-15(27(28)8-17)9-1-2-14(22)10(3-9)7-26/h1-5H,6,8H2
InChIKeyQTKVYOUQHICODV-UHFFFAOYSA-N
MW451.63 g/mol
LogP5.86
Rot. Bonds2

About 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile

2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile (PubChem CID 56942286) has the molecular formula C18H9Cl3F4N2O and a molecular weight of 451.63 g/mol. Its IUPAC name is 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile
PubChem CID56942286
Molecular FormulaC18H9Cl3F4N2O
Molecular Weight451.63 g/mol
Exact Mass449.97
IUPAC Name2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile
SMILESN#Cc1cc(C2=[N+]([O-])CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C18H9Cl3F4N2O/c19-12-4-11(5-13(20)16(12)21)17(18(23,24)25)6-15(27(28)8-17)9-1-2-14(22)10(3-9)7-26/h1-5H,6,8H2
InChIKeyQTKVYOUQHICODV-UHFFFAOYSA-N
XLogP5.86
TPSA49.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.63
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile?
The IUPAC name of 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile (CID 56942286) is 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile is N#Cc1cc(C2=[N+]([O-])CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile?
The InChIKey is QTKVYOUQHICODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3F4N2O/c19-12-4-11(5-13(20)16(12)21)17(18(23,24)25)6-15(27(28)8-17)9-1-2-14(22)10(3-9)7-26/h1-5H,6,8H2.
What are the key properties of 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile?
2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile has a molecular weight of 451.63 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile is sourced from PubChem (CID 56942286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).