[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate

C9H8F5N5O3S — CID 168605666

IUPAC[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate
SMILESNC(N)=N/C(N)=N/c1cc(OS(=O)(=O)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H8F5N5O3S/c10-3-1-4(11)6(22-23(20,21)9(12,13)14)2-5(3)18-8(17)19-7(15)16/h1-2H,(H6,15,16,17,18,19)
InChIKeyDDXSIYUKLWHDLM-UHFFFAOYSA-N
MW361.25 g/mol
LogP0.41
Rot. Bonds3

About [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate

[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate (PubChem CID 168605666) has the molecular formula C9H8F5N5O3S and a molecular weight of 361.25 g/mol. Its IUPAC name is [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate
PubChem CID168605666
Molecular FormulaC9H8F5N5O3S
Molecular Weight361.25 g/mol
Exact Mass361.03
IUPAC Name[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate
SMILESNC(N)=N/C(N)=N/c1cc(OS(=O)(=O)C(F)(F)F)c(F)cc1F
InChIInChI=1S/C9H8F5N5O3S/c10-3-1-4(11)6(22-23(20,21)9(12,13)14)2-5(3)18-8(17)19-7(15)16/h1-2H,(H6,15,16,17,18,19)
InChIKeyDDXSIYUKLWHDLM-UHFFFAOYSA-N
XLogP0.41
TPSA146.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

1-(diaminomethylidene)-2-(2,4,5-trifluorophenyl)guanidine
CID 168600515
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-(trifluoromethoxy)benzoic acid
CID 168601729
[3,6,7-tris(trifluoromethylsulfonyloxy)biphenylen-2-yl] trifluoromethanesulfonate
CID 146535593
[2,4-dichloro-5-(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 142716906
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-4-fluoro-5-methylbenzoate
CID 168605132
2-[[amino-(diaminomethylideneamino)methylidene]amino]-5-chlorobenzoic acid
CID 168605986
[3,5-bis(trifluoromethylsulfonyloxy)phenyl] trifluoromethanesulfonate
CID 19421193
1-(diaminomethylidene)-2-(2,3,4-trifluorophenyl)guanidine
CID 23086866
1-(diaminomethylidene)-2-[2-(difluoromethoxy)-5-fluorophenyl]guanidine
CID 168605210
(2,4,6-trifluorophenyl) trifluoromethanesulfonate
CID 87155117
(5-fluoro-2-methylsulfonyl-1H-indol-6-yl) trifluoromethanesulfonate
CID 57226053

Frequently Asked Questions

What is the IUPAC name of [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate?
The IUPAC name of [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate (CID 168605666) is [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate.
What is the SMILES notation for [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate?
The canonical SMILES for [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate is NC(N)=N/C(N)=N/c1cc(OS(=O)(=O)C(F)(F)F)c(F)cc1F.
What is the InChIKey of [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate?
The InChIKey is DDXSIYUKLWHDLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F5N5O3S/c10-3-1-4(11)6(22-23(20,21)9(12,13)14)2-5(3)18-8(17)19-7(15)16/h1-2H,(H6,15,16,17,18,19).
What are the key properties of [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate?
[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate has a molecular weight of 361.25 g/mol, XLogP of 0.41, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[amino-(diaminomethylideneamino)methylidene]amino]-2,4-difluorophenyl] trifluoromethanesulfonate is sourced from PubChem (CID 168605666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).