1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane

C5H7FN8O5 — CID 20530981

IUPAC1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane
SMILESCC(OC(CC(F)N=[N+]=[N-])N=[N+]=[N-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN8O5/c1-5(13(15)16,14(17)18)19-4(10-12-8)2-3(6)9-11-7/h3-4H,2H2,1H3
InChIKeyFGKATDHSBVXYRI-UHFFFAOYSA-N
MW278.16 g/mol
LogP1.86
Rot. Bonds8

About 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane

1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane (PubChem CID 20530981) has the molecular formula C5H7FN8O5 and a molecular weight of 278.16 g/mol. Its IUPAC name is 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane.

Molecular Properties

Compound Name1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane
PubChem CID20530981
Molecular FormulaC5H7FN8O5
Molecular Weight278.16 g/mol
Exact Mass278.05
IUPAC Name1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane
SMILESCC(OC(CC(F)N=[N+]=[N-])N=[N+]=[N-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN8O5/c1-5(13(15)16,14(17)18)19-4(10-12-8)2-3(6)9-11-7/h3-4H,2H2,1H3
InChIKeyFGKATDHSBVXYRI-UHFFFAOYSA-N
XLogP1.86
TPSA193.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.16
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane 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

(2R)-2-azido-3,3-dimethyl-1-nitrobutane
CID 122382472
1,1,4-triazido-2-(azidomethyl)-3-methyl-2,3-dinitrobutane
CID 141353088
1-azido-1-tert-butylperoxy-3-methylbutane
CID 102098078
1-[(1R,2S)-2-azido-3-fluoro-1-methoxypropyl]-4-nitrobenzene
CID 59154797
CID 91152049
CID 91152049
2,4-diazidopentane
CID 78066525
1,1,1-triazido-2,2-dinitroethane
CID 177383599
1,2-dimethoxyethane;2-methyl-2-nitropropane
CID 174683857
azido-fluoro-methoxymethane
CID 150506437
1,3-diazidohexoxy(trimethyl)silane
CID 16744580
1,1-diazidoethane
CID 57220591
(Z)-N-(1,1-dinitroethoxy)-2-nitroethanimine
CID 5462745

Frequently Asked Questions

What is the IUPAC name of 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane?
The IUPAC name of 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane (CID 20530981) is 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane.
What is the SMILES notation for 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane?
The canonical SMILES for 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane is CC(OC(CC(F)N=[N+]=[N-])N=[N+]=[N-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane?
The InChIKey is FGKATDHSBVXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN8O5/c1-5(13(15)16,14(17)18)19-4(10-12-8)2-3(6)9-11-7/h3-4H,2H2,1H3.
What are the key properties of 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane?
1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane has a molecular weight of 278.16 g/mol, XLogP of 1.86, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diazido-1-(1,1-dinitroethoxy)-3-fluoropropane is sourced from PubChem (CID 20530981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).