2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile

C15H13F3N6O — CID 169339207

IUPAC2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C15H13F3N6O/c16-15(17,18)14(25)24-7-5-23(6-8-24)13-3-1-11(2-4-13)21-22-12(9-19)10-20/h1-4,21H,5-8H2
InChIKeyBNNHUEHUKNHUAG-UHFFFAOYSA-N
MW350.30 g/mol
LogP1.71
Rot. Bonds3

About 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile

2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339207) has the molecular formula C15H13F3N6O and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339207
Molecular FormulaC15H13F3N6O
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Name2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
SMILESN#CC(C#N)=NNc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1
InChIInChI=1S/C15H13F3N6O/c16-15(17,18)14(25)24-7-5-23(6-8-24)13-3-1-11(2-4-13)21-22-12(9-19)10-20/h1-4,21H,5-8H2
InChIKeyBNNHUEHUKNHUAG-UHFFFAOYSA-N
XLogP1.71
TPSA95.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[[4-[4-(4-methoxyphenyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile
CID 169337896
2-[[4-(4-propylpiperazin-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169339750
4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzaldehyde
CID 53426536
N-methyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]benzenesulfonamide
CID 59466466
4-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050098
(E)-3-(furan-2-yl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050595
(E)-3-phenyl-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050019
2-[(4-fluorophenyl)hydrazinylidene]propanedinitrile
CID 832904
2,4-dichloro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17050371
2-[[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169337957
1-[4-[2-(dicyanomethylidene)hydrazinyl]phenyl]pyrazole-3-carboxylic acid
CID 169339917
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340911

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile (CID 169339207) is 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile is N#CC(C#N)=NNc1ccc(N2CCN(C(=O)C(F)(F)F)CC2)cc1.
What is the InChIKey of 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is BNNHUEHUKNHUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N6O/c16-15(17,18)14(25)24-7-5-23(6-8-24)13-3-1-11(2-4-13)21-22-12(9-19)10-20/h1-4,21H,5-8H2.
What are the key properties of 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile?
2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 350.30 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).