2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile

C17H13F3N6 — CID 169338259

IUPAC2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C17H13F3N6/c1-26(2)16-15(7-12(10-23-16)17(18,19)20)11-4-3-5-13(6-11)24-25-14(8-21)9-22/h3-7,10,24H,1-2H3
InChIKeyKTULNSWCZJIYRG-UHFFFAOYSA-N
MW358.33 g/mol
LogP3.65
Rot. Bonds4

About 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile

2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169338259) has the molecular formula C17H13F3N6 and a molecular weight of 358.33 g/mol. Its IUPAC name is 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile
PubChem CID169338259
Molecular FormulaC17H13F3N6
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC Name2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile
SMILESCN(C)c1ncc(C(F)(F)F)cc1-c1cccc(NN=C(C#N)C#N)c1
InChIInChI=1S/C17H13F3N6/c1-26(2)16-15(7-12(10-23-16)17(18,19)20)11-4-3-5-13(6-11)24-25-14(8-21)9-22/h3-7,10,24H,1-2H3
InChIKeyKTULNSWCZJIYRG-UHFFFAOYSA-N
XLogP3.65
TPSA88.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]methylidene]propanedinitrile
CID 168541977
2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile
CID 169340160
2-[[3-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339736
3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169344740
3-[4-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]anilino]propane-1,2-diol
CID 168596058
2-[[3-(4-methoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169338906
2-[[3-(1H-pyrazol-5-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340828
N-[2-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]acetamide
CID 71627827
2-[[3-(5-methyl-4-phenyl-1,3-thiazol-2-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340608
dimethyl 6-amino-5-cyano-1-[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168642009
2-[[3-(3,4,5-trimethoxyphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339325
2-[[3-(4-ethoxy-3,5-dimethylphenyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339424

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile (CID 169338259) is 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile is CN(C)c1ncc(C(F)(F)F)cc1-c1cccc(NN=C(C#N)C#N)c1.
What is the InChIKey of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is KTULNSWCZJIYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6/c1-26(2)16-15(7-12(10-23-16)17(18,19)20)11-4-3-5-13(6-11)24-25-14(8-21)9-22/h3-7,10,24H,1-2H3.
What are the key properties of 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile?
2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 358.33 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169338259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).