2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile

C15H6Cl2F3N5O — CID 169340160

IUPAC2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H6Cl2F3N5O/c16-11-4-9(24-25-10(5-21)6-22)1-2-13(11)26-14-12(17)3-8(7-23-14)15(18,19)20/h1-4,7,24H
InChIKeyHYXPAOHRWXAXAH-UHFFFAOYSA-N
MW400.15 g/mol
LogP5.01
Rot. Bonds4

About 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile

2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169340160) has the molecular formula C15H6Cl2F3N5O and a molecular weight of 400.15 g/mol. Its IUPAC name is 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile
PubChem CID169340160
Molecular FormulaC15H6Cl2F3N5O
Molecular Weight400.15 g/mol
Exact Mass398.99
IUPAC Name2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1
InChIInChI=1S/C15H6Cl2F3N5O/c16-11-4-9(24-25-10(5-21)6-22)1-2-13(11)26-14-12(17)3-8(7-23-14)15(18,19)20/h1-4,7,24H
InChIKeyHYXPAOHRWXAXAH-UHFFFAOYSA-N
XLogP5.01
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.15
LogP ≤ 55.01
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

1-chloro-3-[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]propan-2-ol
CID 168639107
2-[[3-chloro-4-(3,4-dimethylphenoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339212
2-[[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]anilino]methylidene]propanedinitrile
CID 4189201
2-[[3-[2-(dimethylamino)-5-(trifluoromethyl)-3-pyridinyl]phenyl]hydrazinylidene]propanedinitrile
CID 169338259
2-[[3-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169339736
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-2,3-difluoroaniline
CID 76851699
2-(2-chloro-4-fluorophenoxy)-N-oxido-5-(trifluoromethyl)pyridine-3-carboxamide
CID 175125142
2-[(3-fluoro-4-pyridin-3-yloxyphenyl)hydrazinylidene]propanedinitrile
CID 163787838
3-chloro-2-[2-chloro-4-(furan-2-yl)phenoxy]-5-(trifluoromethyl)pyridine
CID 168527041
2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341832
3-chloro-2-(2-iodophenoxy)-5-(trifluoromethyl)pyridine
CID 63529961
2-[(3-fluoro-4-phenoxyphenyl)hydrazinylidene]propanedinitrile
CID 166903327

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile (CID 169340160) is 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1.
What is the InChIKey of 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is HYXPAOHRWXAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H6Cl2F3N5O/c16-11-4-9(24-25-10(5-21)6-22)1-2-13(11)26-14-12(17)3-8(7-23-14)15(18,19)20/h1-4,7,24H.
What are the key properties of 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile?
2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 400.15 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169340160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).