4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile

C23H15F6N3O — CID 141324914

IUPAC4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=NNc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15F6N3O/c24-22(25,26)18-3-1-2-17(13-18)21(12-15-4-6-16(14-30)7-5-15)32-31-19-8-10-20(11-9-19)33-23(27,28)29/h1-11,13,31H,12H2
InChIKeyIVLMVNXRHFKLNP-UHFFFAOYSA-N
MW463.38 g/mol
LogP6.53
Rot. Bonds6

About 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile

4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile (PubChem CID 141324914) has the molecular formula C23H15F6N3O and a molecular weight of 463.38 g/mol. Its IUPAC name is 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
PubChem CID141324914
Molecular FormulaC23H15F6N3O
Molecular Weight463.38 g/mol
Exact Mass463.11
IUPAC Name4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=NNc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C23H15F6N3O/c24-22(25,26)18-3-1-2-17(13-18)21(12-15-4-6-16(14-30)7-5-15)32-31-19-8-10-20(11-9-19)33-23(27,28)29/h1-11,13,31H,12H2
InChIKeyIVLMVNXRHFKLNP-UHFFFAOYSA-N
XLogP6.53
TPSA57.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.38
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-[2-(4-isocyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59438719
4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 22897514
2-(4-cyanophenoxy)-N'-[1-[3-(trifluoromethyl)phenyl]ethenyl]acetohydrazide
CID 2383224
1-[[2-(4-cyanophenyl)-1-[4-(trifluoromethyl)phenyl]ethylidene]amino]-3-(4-hydroxyphenyl)urea
CID 89211309
1-[4-(trifluoromethoxy)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 55464693
N-(4-cyanophenyl)-3-[[4-(trifluoromethyl)phenyl]methoxy]benzamide
CID 90241335
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340911
3-[[2-(4-cyanophenoxy)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 16552434
[4-(cyanomethyl)phenyl] 3-(trifluoromethyl)benzoate
CID 8802466
(4-cyanophenyl) N-[3-(trifluoromethyl)phenyl]benzenecarboximidate
CID 11057634

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The IUPAC name of 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile (CID 141324914) is 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile is N#Cc1ccc(CC(=NNc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
The InChIKey is IVLMVNXRHFKLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6N3O/c24-22(25,26)18-3-1-2-17(13-18)21(12-15-4-6-16(14-30)7-5-15)32-31-19-8-10-20(11-9-19)33-23(27,28)29/h1-11,13,31H,12H2.
What are the key properties of 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile?
4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile has a molecular weight of 463.38 g/mol, XLogP of 6.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-(trifluoromethoxy)phenyl]hydrazinylidene]-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile is sourced from PubChem (CID 141324914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).