[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate

C9H8ClF3N4O3S — CID 168591800

IUPAC[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
SMILESNC(N)=NN=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H8ClF3N4O3S/c10-6-3-5(4-16-17-8(14)15)1-2-7(6)20-21(18,19)9(11,12)13/h1-4H,(H4,14,15,17)
InChIKeyCTVDKPGYOAHTPM-UHFFFAOYSA-N
MW344.70 g/mol
LogP1.18
Rot. Bonds4

About [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate

[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate (PubChem CID 168591800) has the molecular formula C9H8ClF3N4O3S and a molecular weight of 344.70 g/mol. Its IUPAC name is [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
PubChem CID168591800
Molecular FormulaC9H8ClF3N4O3S
Molecular Weight344.70 g/mol
Exact Mass344.00
IUPAC Name[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
SMILESNC(N)=NN=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H8ClF3N4O3S/c10-6-3-5(4-16-17-8(14)15)1-2-7(6)20-21(18,19)9(11,12)13/h1-4H,(H4,14,15,17)
InChIKeyCTVDKPGYOAHTPM-UHFFFAOYSA-N
XLogP1.18
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.70
LogP ≤ 51.18
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

[3,5-dichloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate
CID 146217229
2-[(E)-[3-chloro-4-(2-phenylethoxy)phenyl]methylideneamino]guanidine
CID 87880605
2-[(E)-[4-methoxy-3-(trifluoromethyl)phenyl]methylideneamino]guanidine
CID 87880684
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
5-[(E)-(diaminomethylidenehydrazinylidene)methyl]-2-methoxybenzenesulfonic acid;hydrochloride
CID 54601430
2-[(3,4,5-trichlorophenyl)methylideneamino]guanidine
CID 140863883
2-[(3,5-dichlorophenyl)methylideneamino]guanidine
CID 66842284
2-[[4-methoxy-3-[(2,4,6-trichlorophenoxy)methyl]phenyl]methylideneamino]guanidine
CID 168590615
4-[(Z)-(diaminomethylidenehydrazinylidene)methyl]benzoic acid
CID 5356929
(2-chloro-5-methylphenyl) trifluoromethanesulfonate
CID 130054801
2-[(Z)-(3,5-dichloro-4-methoxyphenyl)methylideneamino]guanidine
CID 66842140
2-[(4-fluoro-3-methoxyphenyl)methylideneamino]guanidine
CID 168592573

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate (CID 168591800) is [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate is NC(N)=NN=Cc1ccc(OS(=O)(=O)C(F)(F)F)c(Cl)c1.
What is the InChIKey of [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
The InChIKey is CTVDKPGYOAHTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3N4O3S/c10-6-3-5(4-16-17-8(14)15)1-2-7(6)20-21(18,19)9(11,12)13/h1-4H,(H4,14,15,17).
What are the key properties of [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate?
[2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate has a molecular weight of 344.70 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[(diaminomethylidenehydrazinylidene)methyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 168591800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).