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

C19H9Cl3F6N2 — CID 58270965

IUPAC4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H9Cl3F6N2/c20-13-4-11(5-14(21)16(13)22)17(19(26,27)28)6-15(30-8-17)9-1-2-10(7-29)12(3-9)18(23,24)25/h1-5H,6,8H2
InChIKeyUUJLIWXRLUVJRT-UHFFFAOYSA-N
MW485.64 g/mol
LogP7.23
Rot. Bonds2

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

4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 58270965) has the molecular formula C19H9Cl3F6N2 and a molecular weight of 485.64 g/mol. Its IUPAC name is 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID58270965
Molecular FormulaC19H9Cl3F6N2
Molecular Weight485.64 g/mol
Exact Mass483.97
IUPAC Name4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H9Cl3F6N2/c20-13-4-11(5-14(21)16(13)22)17(19(26,27)28)6-15(30-8-17)9-1-2-10(7-29)12(3-9)18(23,24)25/h1-5H,6,8H2
InChIKeyUUJLIWXRLUVJRT-UHFFFAOYSA-N
XLogP7.23
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
5-[4-Chloro-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
CID 56643741
2-Methyl-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 58270975
2-(Aminomethyl)-5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 66819827
2-Bromo-4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090854
2-Fluoro-5-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]benzonitrile
CID 87090964
5-[4-(3-Fluoroazetidin-3-yl)phenyl]-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 90014079
4-[3-(2-Fluoropropan-2-yl)-3-(3,4,5-trichlorophenyl)-2,4-dihydropyrrol-5-yl]-2-methylbenzonitrile
CID 123394891
5-(4-Methylnaphthalen-1-yl)-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 124007475
5-Naphthalen-1-yl-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141320249
3-(3,5-dichlorophenyl)-5-(1H-inden-5-yl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141392504
5-Phenyl-3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrole
CID 141437572

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile (CID 58270965) is 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2=NCC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is UUJLIWXRLUVJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9Cl3F6N2/c20-13-4-11(5-14(21)16(13)22)17(19(26,27)28)6-15(30-8-17)9-1-2-10(7-29)12(3-9)18(23,24)25/h1-5H,6,8H2.
What are the key properties of 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 485.64 g/mol, XLogP of 7.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4,5-trichlorophenyl)-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 58270965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).