2-(chloromethoxy)-1-fluoro-1,1-dinitroethane

C3H4ClFN2O5 — CID 12507561

IUPAC2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
SMILESO=[N+]([O-])C(F)(COCCl)[N+](=O)[O-]
InChIInChI=1S/C3H4ClFN2O5/c4-2-12-1-3(5,6(8)9)7(10)11/h1-2H2
InChIKeyNNMJNYBJPWONAH-UHFFFAOYSA-N
MW202.52 g/mol
LogP0.38
Rot. Bonds5

About 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane

2-(chloromethoxy)-1-fluoro-1,1-dinitroethane (PubChem CID 12507561) has the molecular formula C3H4ClFN2O5 and a molecular weight of 202.52 g/mol. Its IUPAC name is 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane.

Molecular Properties

Compound Name2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
PubChem CID12507561
Molecular FormulaC3H4ClFN2O5
Molecular Weight202.52 g/mol
Exact Mass201.98
IUPAC Name2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
SMILESO=[N+]([O-])C(F)(COCCl)[N+](=O)[O-]
InChIInChI=1S/C3H4ClFN2O5/c4-2-12-1-3(5,6(8)9)7(10)11/h1-2H2
InChIKeyNNMJNYBJPWONAH-UHFFFAOYSA-N
XLogP0.38
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.52
LogP ≤ 50.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
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
(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
CID 119097105
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
CID 15148562
difluoro-(4-fluoro-4,4-dinitrobutyl)silane
CID 173445428
(2-fluoro-2,2-dinitroethyl) 3-fluorosulfonylbenzenesulfonate
CID 4714066
N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
CID 13015161
(2-fluoro-2,2-dinitroethyl) 3-nitrobenzenesulfonate
CID 4641931
3-(chloromethoxy)-1,1-dinitropropane
CID 57257296
1,2-dichloro-1,1,2-trifluoro-2-nitroethane
CID 23278501

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane?
The IUPAC name of 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane (CID 12507561) is 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane.
What is the SMILES notation for 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane?
The canonical SMILES for 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane is O=[N+]([O-])C(F)(COCCl)[N+](=O)[O-].
What is the InChIKey of 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane?
The InChIKey is NNMJNYBJPWONAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4ClFN2O5/c4-2-12-1-3(5,6(8)9)7(10)11/h1-2H2.
What are the key properties of 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane?
2-(chloromethoxy)-1-fluoro-1,1-dinitroethane has a molecular weight of 202.52 g/mol, XLogP of 0.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethoxy)-1-fluoro-1,1-dinitroethane is sourced from PubChem (CID 12507561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).