2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile

C16H16F3N5 — CID 169339423

IUPAC2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C16H16F3N5/c1-11-4-6-24(7-5-11)15-3-2-12(16(17,18)19)8-14(15)23-22-13(9-20)10-21/h2-3,8,11,23H,4-7H2,1H3
InChIKeyLIYDPMQDDVTWEJ-UHFFFAOYSA-N
MW335.33 g/mol
LogP3.76
Rot. Bonds3

About 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile

2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169339423) has the molecular formula C16H16F3N5 and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169339423
Molecular FormulaC16H16F3N5
Molecular Weight335.33 g/mol
Exact Mass335.14
IUPAC Name2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2NN=C(C#N)C#N)CC1
InChIInChI=1S/C16H16F3N5/c1-11-4-6-24(7-5-11)15-3-2-12(16(17,18)19)8-14(15)23-22-13(9-20)10-21/h2-3,8,11,23H,4-7H2,1H3
InChIKeyLIYDPMQDDVTWEJ-UHFFFAOYSA-N
XLogP3.76
TPSA75.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(1Z)-2-amino-2-imino-N-[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)anilino]ethanimidoyl cyanide
CID 172977754
2-[[2-methoxy-4-(4-methylpiperidin-1-yl)phenyl]hydrazinylidene]propanedinitrile
CID 169340815
2-[[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169339501
1-[2-isocyanato-4-(trifluoromethyl)phenyl]-4-methylpiperidine
CID 169353638
methyl 2-[2-(dicyanomethylidene)hydrazinyl]-4-(trifluoromethyl)benzoate
CID 169337670
4-(azepan-1-yl)-3-[2-(dicyanomethylidene)hydrazinyl]benzoic acid
CID 169338216
(1Z)-2-amino-N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976449
3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-4-(4-methylpiperidin-1-yl)benzoic acid
CID 172932112
2-[(5-chloro-2-morpholin-4-ylphenyl)hydrazinylidene]propanedinitrile
CID 169339155
4-methyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine
CID 26597740
2-[[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile
CID 169341832
ethyl 1-[2-[2-(dicyanomethylidene)hydrazinyl]phenyl]piperidine-4-carboxylate
CID 169342070

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile (CID 169339423) is 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile is CC1CCN(c2ccc(C(F)(F)F)cc2NN=C(C#N)C#N)CC1.
What is the InChIKey of 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is LIYDPMQDDVTWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5/c1-11-4-6-24(7-5-11)15-3-2-12(16(17,18)19)8-14(15)23-22-13(9-20)10-21/h2-3,8,11,23H,4-7H2,1H3.
What are the key properties of 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile?
2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 335.33 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-methylpiperidin-1-yl)-5-(trifluoromethyl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169339423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).