5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile

C18H8Cl4F4N2 — CID 56643741

IUPAC5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2Cl)ccc1F
InChIInChI=1S/C18H8Cl4F4N2/c19-11-4-10(5-12(20)14(11)21)17(18(24,25)26)7-28-15(16(17)22)8-1-2-13(23)9(3-8)6-27/h1-5,16H,7H2
InChIKeyDMRRKGWHLQEUIO-UHFFFAOYSA-N
MW470.08 g/mol
LogP6.57
Rot. Bonds2

About 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile

5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile (PubChem CID 56643741) has the molecular formula C18H8Cl4F4N2 and a molecular weight of 470.08 g/mol. Its IUPAC name is 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
PubChem CID56643741
Molecular FormulaC18H8Cl4F4N2
Molecular Weight470.08 g/mol
Exact Mass467.94
IUPAC Name5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2Cl)ccc1F
InChIInChI=1S/C18H8Cl4F4N2/c19-11-4-10(5-12(20)14(11)21)17(18(24,25)26)7-28-15(16(17)22)8-1-2-13(23)9(3-8)6-27/h1-5,16H,7H2
InChIKeyDMRRKGWHLQEUIO-UHFFFAOYSA-N
XLogP6.57
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.08
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-fluorobenzonitrile
CID 45257889
4-[3-(3,4,5-Trichlorophenyl)-3-(trifluoromethyl)-3,4-dihydro-2H-pyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
CID 58270965
2-Methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 58270975
5-(3-Chloro-4-fluorophenyl)-3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 86715970
2-Fluoro-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090964
4-[3-(2-Fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile
CID 123394891
5-Phenyl-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141437572
2-Fluoro-5-[1-oxido-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-1-ium-5-yl]benzonitrile
CID 56942286

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile (CID 56643741) is 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile is N#Cc1cc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2Cl)ccc1F.
What is the InChIKey of 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The InChIKey is DMRRKGWHLQEUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl4F4N2/c19-11-4-10(5-12(20)14(11)21)17(18(24,25)26)7-28-15(16(17)22)8-1-2-13(23)9(3-8)6-27/h1-5,16H,7H2.
What are the key properties of 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile has a molecular weight of 470.08 g/mol, XLogP of 6.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 56643741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).