[5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate

C11H6F4N4O3S — CID 169338697

IUPAC[5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(F)c(NN=C(C#N)C#N)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H6F4N4O3S/c1-6-2-8(12)9(19-18-7(4-16)5-17)3-10(6)22-23(20,21)11(13,14)15/h2-3,19H,1H3
InChIKeyJWGJXCKRTGBZJP-UHFFFAOYSA-N
MW350.25 g/mol
LogP2.18
Rot. Bonds4

About [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate

[5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate (PubChem CID 169338697) has the molecular formula C11H6F4N4O3S and a molecular weight of 350.25 g/mol. Its IUPAC name is [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate
PubChem CID169338697
Molecular FormulaC11H6F4N4O3S
Molecular Weight350.25 g/mol
Exact Mass350.01
IUPAC Name[5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate
SMILESCc1cc(F)c(NN=C(C#N)C#N)cc1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H6F4N4O3S/c1-6-2-8(12)9(19-18-7(4-16)5-17)3-10(6)22-23(20,21)11(13,14)15/h2-3,19H,1H3
InChIKeyJWGJXCKRTGBZJP-UHFFFAOYSA-N
XLogP2.18
TPSA115.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethoxy-2-methylphenyl)hydrazinylidene]propanedinitrile
CID 169338095
(5-formyl-2,4-dimethylphenyl) trifluoromethanesulfonate
CID 101194455
2-[(3-fluoro-4-methylphenyl)hydrazinylidene]propanedinitrile
CID 169337336
[2-fluoro-4-methyl-5-(trifluoromethoxy)phenyl]carbamic acid
CID 175536008
2-[(2-fluorophenyl)hydrazinylidene]propanedinitrile
CID 4229918
methyl 5-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-2-methoxybenzoate
CID 169338794
3-bromo-4-[2-(dicyanomethylidene)hydrazinyl]-5-fluorobenzoic acid
CID 169338097
(4,5-dimethyl-2-trimethylsilylphenyl) trifluoromethanesulfonate;methanesulfonic acid
CID 174845755
methyl 5-chloro-2-[2-(dicyanomethylidene)hydrazinyl]benzoate
CID 169341688
2-[[2-(difluoromethoxy)-4-methylphenyl]hydrazinylidene]propanedinitrile
CID 169339391
methyl 4-methyl-3-(trifluoromethylsulfonyloxy)benzoate
CID 19034158
methyl N-[2-fluoro-4-methyl-5-(trifluoromethoxy)phenyl]carbamate
CID 164584342

Frequently Asked Questions

What is the IUPAC name of [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate (CID 169338697) is [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate is Cc1cc(F)c(NN=C(C#N)C#N)cc1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate?
The InChIKey is JWGJXCKRTGBZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6F4N4O3S/c1-6-2-8(12)9(19-18-7(4-16)5-17)3-10(6)22-23(20,21)11(13,14)15/h2-3,19H,1H3.
What are the key properties of [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate?
[5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate has a molecular weight of 350.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(dicyanomethylidene)hydrazinyl]-4-fluoro-2-methylphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 169338697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).