2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile

C18H8Cl2F3N3S — CID 2817463

IUPAC2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C(Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H8Cl2F3N3S/c19-14-4-2-12(3-5-14)16(6-1-11(8-24)9-25)27-17-15(20)7-13(10-26-17)18(21,22)23/h1-7,10H
InChIKeyWDGJMFMRAZTPAL-UHFFFAOYSA-N
MW426.25 g/mol
LogP6.51
Rot. Bonds4

About 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile

2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile (PubChem CID 2817463) has the molecular formula C18H8Cl2F3N3S and a molecular weight of 426.25 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile
PubChem CID2817463
Molecular FormulaC18H8Cl2F3N3S
Molecular Weight426.25 g/mol
Exact Mass424.98
IUPAC Name2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile
SMILESN#CC(C#N)=CC=C(Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1
InChIInChI=1S/C18H8Cl2F3N3S/c19-14-4-2-12(3-5-14)16(6-1-11(8-24)9-25)27-17-15(20)7-13(10-26-17)18(21,22)23/h1-7,10H
InChIKeyWDGJMFMRAZTPAL-UHFFFAOYSA-N
XLogP6.51
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.25
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile (CID 2817463) is 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile is N#CC(C#N)=CC=C(Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile?
The InChIKey is WDGJMFMRAZTPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8Cl2F3N3S/c19-14-4-2-12(3-5-14)16(6-1-11(8-24)9-25)27-17-15(20)7-13(10-26-17)18(21,22)23/h1-7,10H.
What are the key properties of 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile?
2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile has a molecular weight of 426.25 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanyl]prop-2-enylidene]propanedinitrile is sourced from PubChem (CID 2817463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).