2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile

C16H8ClF3N4O — CID 4189201

IUPAC2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H8ClF3N4O/c17-14-5-11(16(18,19)20)9-24-15(14)25-13-3-1-12(2-4-13)23-8-10(6-21)7-22/h1-5,8-9,23H
InChIKeyNVQKHIFLYZQSJP-UHFFFAOYSA-N
MW364.71 g/mol
LogP4.89
Rot. Bonds4

About 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile

2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile (PubChem CID 4189201) has the molecular formula C16H8ClF3N4O and a molecular weight of 364.71 g/mol. Its IUPAC name is 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile
PubChem CID4189201
Molecular FormulaC16H8ClF3N4O
Molecular Weight364.71 g/mol
Exact Mass364.03
IUPAC Name2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1
InChIInChI=1S/C16H8ClF3N4O/c17-14-5-11(16(18,19)20)9-24-15(14)25-13-3-1-12(2-4-13)23-8-10(6-21)7-22/h1-5,8-9,23H
InChIKeyNVQKHIFLYZQSJP-UHFFFAOYSA-N
XLogP4.89
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.71
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile (CID 4189201) is 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1.
What is the InChIKey of 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile?
The InChIKey is NVQKHIFLYZQSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClF3N4O/c17-14-5-11(16(18,19)20)9-24-15(14)25-13-3-1-12(2-4-13)23-8-10(6-21)7-22/h1-5,8-9,23H.
What are the key properties of 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile?
2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile has a molecular weight of 364.71 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile is sourced from PubChem (CID 4189201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).