1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane

C5H7FN4O9 — CID 119097098

IUPAC1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
SMILESCC(COCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN4O9/c1-4(7(11)12,8(13)14)2-19-3-5(6,9(15)16)10(17)18/h2-3H2,1H3
InChIKeyPQBLRSUXCYUKKZ-UHFFFAOYSA-N
MW286.13 g/mol
LogP-0.55
Rot. Bonds8

About 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane

1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane (PubChem CID 119097098) has the molecular formula C5H7FN4O9 and a molecular weight of 286.13 g/mol. Its IUPAC name is 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane.

Molecular Properties

Compound Name1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
PubChem CID119097098
Molecular FormulaC5H7FN4O9
Molecular Weight286.13 g/mol
Exact Mass286.02
IUPAC Name1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
SMILESCC(COCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN4O9/c1-4(7(11)12,8(13)14)2-19-3-5(6,9(15)16)10(17)18/h2-3H2,1H3
InChIKeyPQBLRSUXCYUKKZ-UHFFFAOYSA-N
XLogP-0.55
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Analyze 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
2,2-dinitro-1-[tris(2,2-dinitropropoxy)methoxy]propane
CID 19069850
(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
CID 119097105
1-(1,1-dinitroethoxymethoxymethoxy)-2,2-dinitropropane
CID 102161092
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
CID 15148562
N-(2,2-dinitropropyl)-3-fluoro-3,3-dinitropropan-1-amine
CID 134883319
2,2-dinitropropoxymethanethioic S-acid
CID 88732925
1-chlorosulfonyloxy-2,2-dinitropropane
CID 55280035
2-(2-fluoro-2,2-dinitroethyl)-4,4-dinitropentanal
CID 173460104
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane?
The IUPAC name of 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane (CID 119097098) is 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane.
What is the SMILES notation for 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane?
The canonical SMILES for 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane is CC(COCC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane?
The InChIKey is PQBLRSUXCYUKKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN4O9/c1-4(7(11)12,8(13)14)2-19-3-5(6,9(15)16)10(17)18/h2-3H2,1H3.
What are the key properties of 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane?
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane has a molecular weight of 286.13 g/mol, XLogP of -0.55, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane is sourced from PubChem (CID 119097098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).