2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile

C11H4Cl3F3N4 — CID 13122000

IUPAC2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNNc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C11H4Cl3F3N4/c12-7-1-6(11(15,16)17)8(13)9(14)10(7)21-20-4-5(2-18)3-19/h1,4,20-21H
InChIKeyOWOZJQBZIVRSBM-UHFFFAOYSA-N
MW355.53 g/mol
LogP4.51
Rot. Bonds3

About 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile

2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile (PubChem CID 13122000) has the molecular formula C11H4Cl3F3N4 and a molecular weight of 355.53 g/mol. Its IUPAC name is 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
PubChem CID13122000
Molecular FormulaC11H4Cl3F3N4
Molecular Weight355.53 g/mol
Exact Mass353.95
IUPAC Name2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNNc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl
InChIInChI=1S/C11H4Cl3F3N4/c12-7-1-6(11(15,16)17)8(13)9(14)10(7)21-20-4-5(2-18)3-19/h1,4,20-21H
InChIKeyOWOZJQBZIVRSBM-UHFFFAOYSA-N
XLogP4.51
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-Chloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile
CID 13121996
[2,3,6-Trichloro-4-(trifluoromethyl)phenyl]hydrazine
CID 13127485
3-[2-[2,6-Dichloro-4-(difluoromethyl)phenyl]hydrazinyl]propanenitrile
CID 14421506
Ethyl-[2,3,6-trichloro-4-(trifluoromethyl)anilino]cyanamide
CID 21243571
Amino-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]azanium;chloride
CID 21667859
2-(2,6-Dichloro-4-trifluoromethylphenylhydrazino)succinonitrile
CID 53933941
Propanenitrile, 3-[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazino]-
CID 54310111
2-[2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile
CID 58036904
3-[2-[2,6-Dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]-3-isocyanopropanenitrile
CID 58722402
2-Chloro-3-[2-[2,6-dichloro-4-(trifluoromethyl)phenyl]hydrazinyl]propanenitrile
CID 150354946

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile (CID 13122000) is 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile is N#CC(C#N)=CNNc1c(Cl)cc(C(F)(F)F)c(Cl)c1Cl.
What is the InChIKey of 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
The InChIKey is OWOZJQBZIVRSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4Cl3F3N4/c12-7-1-6(11(15,16)17)8(13)9(14)10(7)21-20-4-5(2-18)3-19/h1,4,20-21H.
What are the key properties of 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile?
2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile has a molecular weight of 355.53 g/mol, XLogP of 4.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2,3,6-trichloro-4-(trifluoromethyl)phenyl]hydrazinyl]methylidene]propanedinitrile is sourced from PubChem (CID 13122000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).