1-(2-fluoro-2,2-dinitroethoxy)propan-2-one

C5H7FN2O6 — CID 119096859

IUPAC1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
SMILESCC(=O)COCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN2O6/c1-4(9)2-14-3-5(6,7(10)11)8(12)13/h2-3H2,1H3
InChIKeyITHJNINZPVUXIJ-UHFFFAOYSA-N
MW210.12 g/mol
LogP-0.23
Rot. Bonds6

About 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one

1-(2-fluoro-2,2-dinitroethoxy)propan-2-one (PubChem CID 119096859) has the molecular formula C5H7FN2O6 and a molecular weight of 210.12 g/mol. Its IUPAC name is 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one.

Molecular Properties

Compound Name1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
PubChem CID119096859
Molecular FormulaC5H7FN2O6
Molecular Weight210.12 g/mol
Exact Mass210.03
IUPAC Name1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
SMILESCC(=O)COCC(F)([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C5H7FN2O6/c1-4(9)2-14-3-5(6,7(10)11)8(12)13/h2-3H2,1H3
InChIKeyITHJNINZPVUXIJ-UHFFFAOYSA-N
XLogP-0.23
TPSA112.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.12
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
CID 119097105
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
(2-fluoro-2,2-dinitroethoxy)-methoxymethanethione
CID 15148562
(2,2-difluoro-2-nitroethyl) acetate
CID 87849810
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
CID 154245654
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
1-[2-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propan-2-one
CID 158591321
N,N-bis(2-fluoro-2,2-dinitroethyl)carbamoyl chloride
CID 13015161
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
2,2,2-trinitroethyl 2,2-bis(2,2,2-trinitroethoxy)acetate
CID 21412081
1-fluoro-1-nitroethanol
CID 19069852

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one?
The IUPAC name of 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one (CID 119096859) is 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one.
What is the SMILES notation for 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one?
The canonical SMILES for 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one is CC(=O)COCC(F)([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one?
The InChIKey is ITHJNINZPVUXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7FN2O6/c1-4(9)2-14-3-5(6,7(10)11)8(12)13/h2-3H2,1H3.
What are the key properties of 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one?
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one has a molecular weight of 210.12 g/mol, XLogP of -0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-2,2-dinitroethoxy)propan-2-one is sourced from PubChem (CID 119096859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).