N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide

C7H10F2N8O12 — CID 86200191

IUPACN-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide
SMILESO=[N+]([O-])N(CCCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H10F2N8O12/c8-6(12(18)19,13(20)21)4-10(16(26)27)2-1-3-11(17(28)29)5-7(9,14(22)23)15(24)25/h1-5H2
InChIKeyCPHADCWQYSVKPJ-UHFFFAOYSA-N
MW436.20 g/mol
LogP-1.28
Rot. Bonds14

About N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide

N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide (PubChem CID 86200191) has the molecular formula C7H10F2N8O12 and a molecular weight of 436.20 g/mol. Its IUPAC name is N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide.

Molecular Properties

Compound NameN-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide
PubChem CID86200191
Molecular FormulaC7H10F2N8O12
Molecular Weight436.20 g/mol
Exact Mass436.04
IUPAC NameN-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide
SMILESO=[N+]([O-])N(CCCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H10F2N8O12/c8-6(12(18)19,13(20)21)4-10(16(26)27)2-1-3-11(17(28)29)5-7(9,14(22)23)15(24)25/h1-5H2
InChIKeyCPHADCWQYSVKPJ-UHFFFAOYSA-N
XLogP-1.28
TPSA265.32 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.20
LogP ≤ 5-1.28
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-azidopropyl)-N-(2,2,2-trinitroethyl)nitramide
CID 12507555
N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
CID 13015161
1,1,2,2,2-pentakis(fluorosulfanyl)ethyl N,N-bis(2-fluoro-2,2-dinitroethyl)carbamate
CID 88617540
difluoro-(4-fluoro-4,4-dinitrobutyl)silane
CID 173445428
N-butyl-N-(2-hydroxyethyl)nitramide
CID 15403519
N,N-bis(aminomethyl)nitramide
CID 175461093
2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
2-chloro-2-fluoro-1-nitropropane
CID 12921665
CID 88765184
CID 88765184
2-fluoro-2,2-dinitroethane-1,1-diol
CID 57267178

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide?
The IUPAC name of N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide (CID 86200191) is N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide.
What is the SMILES notation for N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide?
The canonical SMILES for N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide is O=[N+]([O-])N(CCCN(CC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide?
The InChIKey is CPHADCWQYSVKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N8O12/c8-6(12(18)19,13(20)21)4-10(16(26)27)2-1-3-11(17(28)29)5-7(9,14(22)23)15(24)25/h1-5H2.
What are the key properties of N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide?
N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide has a molecular weight of 436.20 g/mol, XLogP of -1.28, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-2,2-dinitroethyl)-N-[3-[(2-fluoro-2,2-dinitroethyl)-nitroamino]propyl]nitramide is sourced from PubChem (CID 86200191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).