2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane

C7H6ClF3N6O15 — CID 14047294

IUPAC2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
SMILESO=[N+]([O-])C(F)(COC(Cl)(OCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H6ClF3N6O15/c8-7(30-1-4(9,12(18)19)13(20)21,31-2-5(10,14(22)23)15(24)25)32-3-6(11,16(26)27)17(28)29/h1-3H2
InChIKeyVXKRDMBANYEJAK-UHFFFAOYSA-N
MW506.60 g/mol
LogP-0.58
Rot. Bonds15

About 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane

2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane (PubChem CID 14047294) has the molecular formula C7H6ClF3N6O15 and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane.

Molecular Properties

Compound Name2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
PubChem CID14047294
Molecular FormulaC7H6ClF3N6O15
Molecular Weight506.60 g/mol
Exact Mass505.95
IUPAC Name2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
SMILESO=[N+]([O-])C(F)(COC(Cl)(OCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C7H6ClF3N6O15/c8-7(30-1-4(9,12(18)19)13(20)21,31-2-5(10,14(22)23)15(24)25)32-3-6(11,16(26)27)17(28)29/h1-3H2
InChIKeyVXKRDMBANYEJAK-UHFFFAOYSA-N
XLogP-0.58
TPSA286.53 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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'}

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Related Compounds

2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
CID 119097105
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
CID 15148562
[dichloro(fluoro)methoxy] nitrate
CID 522385
1,2-dichloro-1,1,2-trifluoro-2-nitroethane
CID 23278501
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654
difluoro-(4-fluoro-4,4-dinitrobutyl)silane
CID 173445428
1-chloro-1,1-difluoro-2-nitroethane
CID 13345479
N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
CID 13015161
2-[chloro(difluoro)methyl]-2-nitropropane-1,3-diol
CID 14071414

Frequently Asked Questions

What is the IUPAC name of 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane?
The IUPAC name of 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane (CID 14047294) is 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane.
What is the SMILES notation for 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane?
The canonical SMILES for 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane is O=[N+]([O-])C(F)(COC(Cl)(OCC(F)([N+](=O)[O-])[N+](=O)[O-])OCC(F)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane?
The InChIKey is VXKRDMBANYEJAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClF3N6O15/c8-7(30-1-4(9,12(18)19)13(20)21,31-2-5(10,14(22)23)15(24)25)32-3-6(11,16(26)27)17(28)29/h1-3H2.
What are the key properties of 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane?
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane has a molecular weight of 506.60 g/mol, XLogP of -0.58, 15 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane is sourced from PubChem (CID 14047294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).