[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate

C7H8F4N2O8 — CID 154245654

IUPAC[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)CCOCC(F)([N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H8F4N2O8/c8-6(12(16)17,13(18)19)3-20-2-1-4(14)21-5(15)7(9,10)11/h4,14H,1-3H2
InChIKeyJRZSMWKMJKOTBL-UHFFFAOYSA-N
MW324.14 g/mol
LogP-0.01
Rot. Bonds8

About [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate

[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate (PubChem CID 154245654) has the molecular formula C7H8F4N2O8 and a molecular weight of 324.14 g/mol. Its IUPAC name is [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
PubChem CID154245654
Molecular FormulaC7H8F4N2O8
Molecular Weight324.14 g/mol
Exact Mass324.02
IUPAC Name[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(O)CCOCC(F)([N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C7H8F4N2O8/c8-6(12(16)17,13(18)19)3-20-2-1-4(14)21-5(15)7(9,10)11/h4,14H,1-3H2
InChIKeyJRZSMWKMJKOTBL-UHFFFAOYSA-N
XLogP-0.01
TPSA142.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.14
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(difluoroamino)-5-fluoro-5,5-dinitropentyl] 2,2,2-trifluoroacetate
CID 88847905
1-(2-fluoro-2,2-dinitroethoxy)propan-2-one
CID 119096859
2-(chloromethoxy)-1-fluoro-1,1-dinitroethane
CID 12507561
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184
1-(2-fluoro-2,2-dinitroethoxy)-2,2-dinitropropane
CID 119097098
[1-hydroxy-3-(2,2,3,3-tetrafluoropropoxy)propyl] prop-2-enoate
CID 152734803
2-[chloro-bis(2-fluoro-2,2-dinitroethoxy)methoxy]-1-fluoro-1,1-dinitroethane
CID 14047294
(Z)-1,2-dibromo-3-(2-fluoro-2,2-dinitroethoxy)prop-1-ene
CID 119097105
(2,2,2-trifluoro-1-hydroxyethyl) 2,2,2-trifluoroacetate
CID 57262567
azanium;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate;nitrate
CID 86750628
propan-2-yl 2-cyano-3,3,3-trifluoro-2-nitropropanoate
CID 174943641
2-fluoro-1,2,2-trinitroethanol
CID 87384308

Frequently Asked Questions

What is the IUPAC name of [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate (CID 154245654) is [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate is O=C(OC(O)CCOCC(F)([N+](=O)[O-])[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate?
The InChIKey is JRZSMWKMJKOTBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F4N2O8/c8-6(12(16)17,13(18)19)3-20-2-1-4(14)21-5(15)7(9,10)11/h4,14H,1-3H2.
What are the key properties of [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate?
[3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate has a molecular weight of 324.14 g/mol, XLogP of -0.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-fluoro-2,2-dinitroethoxy)-1-hydroxypropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 154245654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).