2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile

C11H6ClF3N4 — CID 13121996

IUPAC2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6ClF3N4/c12-9-3-8(11(13,14)15)1-2-10(9)19-18-6-7(4-16)5-17/h1-3,6,18-19H
InChIKeyKLQSDGNJUAMYPH-UHFFFAOYSA-N
MW286.64 g/mol
LogP3.21
Rot. Bonds3

About 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile

2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile (PubChem CID 13121996) has the molecular formula C11H6ClF3N4 and a molecular weight of 286.64 g/mol. Its IUPAC name is 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
PubChem CID13121996
Molecular FormulaC11H6ClF3N4
Molecular Weight286.64 g/mol
Exact Mass286.02
IUPAC Name2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6ClF3N4/c12-9-3-8(11(13,14)15)1-2-10(9)19-18-6-7(4-16)5-17/h1-3,6,18-19H
InChIKeyKLQSDGNJUAMYPH-UHFFFAOYSA-N
XLogP3.21
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.64
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Chloro-4-(trifluoromethyl)phenyl)hydrazine
CID 2736687
(2-Chloro-6-fluoro-4-(trifluoromethyl)phenyl)hydrazine
CID 13913421
(2-Chloro-4-(trifluoromethyl)phenyl)hydrazine hydrochloride
CID 44717388
(2-Chloro-4-methylphenyl)hydrazine
CID 2735768
3-(2,6-Dichloro-4-trifluoromethylphenylhydrazino)propionitrile
CID 11087805
2-[[2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
CID 13121995
2-[[2-[2,3,6-Trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
CID 13122000
3-[2-[2,6-Dichloro-4-(difluoromethyl)phenyl]hydrazinyl]propanenitrile
CID 14421506
2-chloro-N-(sulfinylamino)-4-(trifluoromethyl)aniline
CID 21552089
3-[[2-Chloro-4-(trifluoromethyl)phenyl]hydrazinylidene]propanenitrile
CID 21982144
1-Chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazine
CID 21982147
1-Chloro-2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazine;hydrochloride
CID 21982151

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile (CID 13121996) is 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile is N#CC(C#N)=CNNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
The InChIKey is KLQSDGNJUAMYPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClF3N4/c12-9-3-8(11(13,14)15)1-2-10(9)19-18-6-7(4-16)5-17/h1-3,6,18-19H.
What are the key properties of 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile has a molecular weight of 286.64 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile is sourced from PubChem (CID 13121996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).