[3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate

C9H7Cl2F3N4O3S — CID 146217229

IUPAC[3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
SMILESNC(N)=NN=Cc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7Cl2F3N4O3S/c10-6-1-4(21-22(19,20)9(12,13)14)2-7(11)5(6)3-17-18-8(15)16/h1-3H,(H4,15,16,18)
InChIKeyJCCFQMNVZSJJLT-UHFFFAOYSA-N
MW379.15 g/mol
LogP1.83
Rot. Bonds4

About [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate

[3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 146217229) has the molecular formula C9H7Cl2F3N4O3S and a molecular weight of 379.15 g/mol. Its IUPAC name is [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
PubChem CID146217229
Molecular FormulaC9H7Cl2F3N4O3S
Molecular Weight379.15 g/mol
Exact Mass377.96
IUPAC Name[3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
SMILESNC(N)=NN=Cc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl
InChIInChI=1S/C9H7Cl2F3N4O3S/c10-6-1-4(21-22(19,20)9(12,13)14)2-7(11)5(6)3-17-18-8(15)16/h1-3H,(H4,15,16,18)
InChIKeyJCCFQMNVZSJJLT-UHFFFAOYSA-N
XLogP1.83
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.15
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
CID 168591800
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
[3-methyl-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 87426255
(4-chloro-3,5-dimethylphenyl) trifluoromethanesulfonate
CID 135085815
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
(4-chlorophenyl) trifluoromethanesulfonate
CID 581424
(3,5-difluoro-4-formylphenyl) trifluoromethanesulfonate
CID 122583120
(3-formyl-5-methylphenyl) trifluoromethanesulfonate
CID 122476307
2-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]guanidine
CID 66842140
[6-(trifluoromethylsulfonyloxy)naphthalen-2-yl] trifluoromethanesulfonate
CID 11761662
ethyl 2-chloro-3-[(diaminomethylidenehydrazinylidene)methyl]benzoate;2,2,2-trifluoroacetic acid
CID 68790124
2-[[2-hydroxy-4-(trifluoromethoxy)phenyl]methylideneamino]guanidine
CID 168591591

Frequently Asked Questions

What is the IUPAC name of [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate (CID 146217229) is [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate is NC(N)=NN=Cc1c(Cl)cc(OS(=O)(=O)C(F)(F)F)cc1Cl.
What is the InChIKey of [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is JCCFQMNVZSJJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2F3N4O3S/c10-6-1-4(21-22(19,20)9(12,13)14)2-7(11)5(6)3-17-18-8(15)16/h1-3H,(H4,15,16,18).
What are the key properties of [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
[3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 379.15 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 146217229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).