6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal

C8H8F2N6O13 — CID 173460098

IUPAC6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal
SMILESO=CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H8F2N6O13/c9-7(13(22)23,14(24)25)2-5(3-17)1-6(11(18)19,12(20)21)4-8(10,15(26)27)16(28)29/h3,5H,1-2,4H2
InChIKeyCUAKKSHUEAVIJK-UHFFFAOYSA-N
MW434.18 g/mol
LogP-0.43
Rot. Bonds13

About 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal

6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal (PubChem CID 173460098) has the molecular formula C8H8F2N6O13 and a molecular weight of 434.18 g/mol. Its IUPAC name is 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal.

Molecular Properties

Compound Name6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal
PubChem CID173460098
Molecular FormulaC8H8F2N6O13
Molecular Weight434.18 g/mol
Exact Mass434.01
IUPAC Name6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal
SMILESO=CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H8F2N6O13/c9-7(13(22)23,14(24)25)2-5(3-17)1-6(11(18)19,12(20)21)4-8(10,15(26)27)16(28)29/h3,5H,1-2,4H2
InChIKeyCUAKKSHUEAVIJK-UHFFFAOYSA-N
XLogP-0.43
TPSA275.91 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.18
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal?
The IUPAC name of 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal (CID 173460098) is 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal.
What is the SMILES notation for 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal?
The canonical SMILES for 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal is O=CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal?
The InChIKey is CUAKKSHUEAVIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F2N6O13/c9-7(13(22)23,14(24)25)2-5(3-17)1-6(11(18)19,12(20)21)4-8(10,15(26)27)16(28)29/h3,5H,1-2,4H2.
What are the key properties of 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal?
6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal has a molecular weight of 434.18 g/mol, XLogP of -0.43, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(2-fluoro-2,2-dinitroethyl)-4,4,6,6-tetranitrohexanal is sourced from PubChem (CID 173460098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).