[4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate

C16H9F6N5O3S — CID 173356280

IUPAC[4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate
SMILESN#CC(=NNc1ccc(OS(=O)(=O)C(F)(F)F)cc1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F6N5O3S/c17-15(18,19)10-1-3-11(4-2-10)24-26-14(9-23)27-25-12-5-7-13(8-6-12)30-31(28,29)16(20,21)22/h1-8,25H/b26-24+,27-14?
InChIKeyXVASFQALTBUHBA-HODRBNKMSA-N
MW465.34 g/mol
LogP4.97
Rot. Bonds5

About [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate

[4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate (PubChem CID 173356280) has the molecular formula C16H9F6N5O3S and a molecular weight of 465.34 g/mol. Its IUPAC name is [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate
PubChem CID173356280
Molecular FormulaC16H9F6N5O3S
Molecular Weight465.34 g/mol
Exact Mass465.03
IUPAC Name[4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate
SMILESN#CC(=NNc1ccc(OS(=O)(=O)C(F)(F)F)cc1)/N=N/c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H9F6N5O3S/c17-15(18,19)10-1-3-11(4-2-10)24-26-14(9-23)27-25-12-5-7-13(8-6-12)30-31(28,29)16(20,21)22/h1-8,25H/b26-24+,27-14?
InChIKeyXVASFQALTBUHBA-HODRBNKMSA-N
XLogP4.97
TPSA116.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyano-N'-(3,4-dichloroanilino)-N-[4-(trifluoromethyl)phenyl]iminomethanimidamide
CID 70614495
1-cyano-N'-(4-methoxyanilino)-N-(4-methoxyphenyl)iminomethanimidamide
CID 3914053
1-cyano-N'-(4-methylanilino)-N-(4-methylphenyl)iminomethanimidamide
CID 13482019
(4-nitrosophenyl) trifluoromethanesulfonate
CID 174465384
diphenylsulfanium;[4-(trifluoromethyl)phenyl] trifluoromethanesulfonate
CID 159945623
[4-[(E)-1,2-dicyano-2-(4-hydroxyphenyl)ethenyl]phenyl] trifluoromethanesulfonate
CID 89275620
CID 67598338
CID 67598338
[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-[4-[1,1,2,2,3,3,4,4-octafluoro-4-[4-(trifluoromethylsulfonyloxy)phenyl]butyl]phenoxy]phenyl]butyl]phenyl] trifluoromethanesulfonate
CID 22603567
2-[[4-[4-(trifluoromethoxy)phenyl]phenyl]hydrazinylidene]propanedinitrile
CID 169340911
[4-(trifluoromethyl)phenyl]sulfonylformonitrile
CID 105495691
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
dimethyl 3-[(Z)-C-cyano-N-[4-(trifluoromethyl)anilino]carbonimidoyl]-6,7-dihydro-5H-pyrrolizine-1,2-dicarboxylate
CID 177387428

Frequently Asked Questions

What is the IUPAC name of [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate (CID 173356280) is [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate is N#CC(=NNc1ccc(OS(=O)(=O)C(F)(F)F)cc1)/N=N/c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate?
The InChIKey is XVASFQALTBUHBA-HODRBNKMSA-N. The full InChI is InChI=1S/C16H9F6N5O3S/c17-15(18,19)10-1-3-11(4-2-10)24-26-14(9-23)27-25-12-5-7-13(8-6-12)30-31(28,29)16(20,21)22/h1-8,25H/b26-24+,27-14?.
What are the key properties of [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate?
[4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate has a molecular weight of 465.34 g/mol, XLogP of 4.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[cyano-[[4-(trifluoromethyl)phenyl]diazenyl]methylidene]hydrazinyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 173356280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).