[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium

C4H6F4N10O2 — CID 139255627

IUPAC[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium
SMILESNC(N)=[NH2+].O=[N+]([O-])[N-]c1nc(N(F)F)nc(N(F)F)n1
InChIInChI=1S/C3F4N7O2.CH5N3/c4-12(5)2-8-1(11-14(15)16)9-3(10-2)13(6)7;2-1(3)4/h;(H5,2,3,4)/q-1;/p+1
InChIKeyHNFFYUFLFXPAPM-UHFFFAOYSA-O
MW302.15 g/mol
LogP-1.76
Rot. Bonds4

About [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium

[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium (PubChem CID 139255627) has the molecular formula C4H6F4N10O2 and a molecular weight of 302.15 g/mol. Its IUPAC name is [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium.

Molecular Properties

Compound Name[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium
PubChem CID139255627
Molecular FormulaC4H6F4N10O2
Molecular Weight302.15 g/mol
Exact Mass302.06
IUPAC Name[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium
SMILESNC(N)=[NH2+].O=[N+]([O-])[N-]c1nc(N(F)F)nc(N(F)F)n1
InChIInChI=1S/C3F4N7O2.CH5N3/c4-12(5)2-8-1(11-14(15)16)9-3(10-2)13(6)7;2-1(3)4/h;(H5,2,3,4)/q-1;/p+1
InChIKeyHNFFYUFLFXPAPM-UHFFFAOYSA-O
XLogP-1.76
TPSA180.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.15
LogP ≤ 5-1.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium?
The IUPAC name of [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium (CID 139255627) is [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium.
What is the SMILES notation for [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium?
The canonical SMILES for [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium is NC(N)=[NH2+].O=[N+]([O-])[N-]c1nc(N(F)F)nc(N(F)F)n1.
What is the InChIKey of [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium?
The InChIKey is HNFFYUFLFXPAPM-UHFFFAOYSA-O. The full InChI is InChI=1S/C3F4N7O2.CH5N3/c4-12(5)2-8-1(11-14(15)16)9-3(10-2)13(6)7;2-1(3)4/h;(H5,2,3,4)/q-1;/p+1.
What are the key properties of [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium?
[4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium has a molecular weight of 302.15 g/mol, XLogP of -1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-bis(difluoroamino)-1,3,5-triazin-2-yl]-nitroazanide;diaminomethylideneazanium is sourced from PubChem (CID 139255627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).