4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine

C6F4N10O8 — CID 102507099

IUPAC4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine
SMILESO=[N+]([O-])c1nn(N(F)F)c([N+](=O)[O-])c1-c1c([N+](=O)[O-])nn(N(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6F4N10O8/c7-19(8)13-5(17(25)26)1(3(11-13)15(21)22)2-4(16(23)24)12-14(20(9)10)6(2)18(27)28
InChIKeyVZZTXYXOPKYVEM-UHFFFAOYSA-N
MW416.12 g/mol
LogP0.79
Rot. Bonds7

About 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine

4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine (PubChem CID 102507099) has the molecular formula C6F4N10O8 and a molecular weight of 416.12 g/mol. Its IUPAC name is 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine.

Molecular Properties

Compound Name4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine
PubChem CID102507099
Molecular FormulaC6F4N10O8
Molecular Weight416.12 g/mol
Exact Mass415.98
IUPAC Name4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine
SMILESO=[N+]([O-])c1nn(N(F)F)c([N+](=O)[O-])c1-c1c([N+](=O)[O-])nn(N(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C6F4N10O8/c7-19(8)13-5(17(25)26)1(3(11-13)15(21)22)2-4(16(23)24)12-14(20(9)10)6(2)18(27)28
InChIKeyVZZTXYXOPKYVEM-UHFFFAOYSA-N
XLogP0.79
TPSA214.68 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.12
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine?
The IUPAC name of 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine (CID 102507099) is 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine.
What is the SMILES notation for 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine?
The canonical SMILES for 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine is O=[N+]([O-])c1nn(N(F)F)c([N+](=O)[O-])c1-c1c([N+](=O)[O-])nn(N(F)F)c1[N+](=O)[O-].
What is the InChIKey of 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine?
The InChIKey is VZZTXYXOPKYVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6F4N10O8/c7-19(8)13-5(17(25)26)1(3(11-13)15(21)22)2-4(16(23)24)12-14(20(9)10)6(2)18(27)28.
What are the key properties of 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine?
4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine has a molecular weight of 416.12 g/mol, XLogP of 0.79, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(difluoroamino)-3,5-dinitropyrazol-4-yl]-N,N-difluoro-3,5-dinitropyrazol-1-amine is sourced from PubChem (CID 102507099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).