1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine

C7H6F8N6O10 — CID 19991080

IUPAC1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine
SMILESO=[N+]([O-])C(F)C(F)(OCC(COC(F)(C(F)[N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F)[N+](=O)[O-]
InChIInChI=1S/C7H6F8N6O10/c8-3(16(22)23)6(10,20(26)27)30-1-5(18(12)13,19(14)15)2-31-7(11,21(28)29)4(9)17(24)25/h3-4H,1-2H2
InChIKeyVZINYLMFWIBJNS-UHFFFAOYSA-N
MW486.14 g/mol
LogP0.80
Rot. Bonds14

About 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine

1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine (PubChem CID 19991080) has the molecular formula C7H6F8N6O10 and a molecular weight of 486.14 g/mol. Its IUPAC name is 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine.

Molecular Properties

Compound Name1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine
PubChem CID19991080
Molecular FormulaC7H6F8N6O10
Molecular Weight486.14 g/mol
Exact Mass486.00
IUPAC Name1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine
SMILESO=[N+]([O-])C(F)C(F)(OCC(COC(F)(C(F)[N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F)[N+](=O)[O-]
InChIInChI=1S/C7H6F8N6O10/c8-3(16(22)23)6(10,20(26)27)30-1-5(18(12)13,19(14)15)2-31-7(11,21(28)29)4(9)17(24)25/h3-4H,1-2H2
InChIKeyVZINYLMFWIBJNS-UHFFFAOYSA-N
XLogP0.80
TPSA197.50 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.14
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'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 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine?
The IUPAC name of 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine (CID 19991080) is 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine.
What is the SMILES notation for 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine?
The canonical SMILES for 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine is O=[N+]([O-])C(F)C(F)(OCC(COC(F)(C(F)[N+](=O)[O-])[N+](=O)[O-])(N(F)F)N(F)F)[N+](=O)[O-].
What is the InChIKey of 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine?
The InChIKey is VZINYLMFWIBJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F8N6O10/c8-3(16(22)23)6(10,20(26)27)30-1-5(18(12)13,19(14)15)2-31-7(11,21(28)29)4(9)17(24)25/h3-4H,1-2H2.
What are the key properties of 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine?
1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine has a molecular weight of 486.14 g/mol, XLogP of 0.80, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(1,2-difluoro-1,2-dinitroethoxy)-2-N,2-N,2-N',2-N'-tetrafluoropropane-2,2-diamine is sourced from PubChem (CID 19991080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).