2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal

C6H6FN5O11 — CID 173459680

IUPAC2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal
SMILESO=CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H6FN5O11/c7-5(8(14)15,9(16)17)1-4(3-13)2-6(10(18)19,11(20)21)12(22)23/h3-4H,1-2H2
InChIKeyQTRNKXUTLGJPOX-UHFFFAOYSA-N
MW343.14 g/mol
LogP-0.76
Rot. Bonds10

About 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal

2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal (PubChem CID 173459680) has the molecular formula C6H6FN5O11 and a molecular weight of 343.14 g/mol. Its IUPAC name is 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal.

Molecular Properties

Compound Name2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal
PubChem CID173459680
Molecular FormulaC6H6FN5O11
Molecular Weight343.14 g/mol
Exact Mass343.00
IUPAC Name2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal
SMILESO=CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C6H6FN5O11/c7-5(8(14)15,9(16)17)1-4(3-13)2-6(10(18)19,11(20)21)12(22)23/h3-4H,1-2H2
InChIKeyQTRNKXUTLGJPOX-UHFFFAOYSA-N
XLogP-0.76
TPSA232.77 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.14
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal?
The IUPAC name of 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal (CID 173459680) is 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal.
What is the SMILES notation for 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal?
The canonical SMILES for 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal is O=CC(CC(F)([N+](=O)[O-])[N+](=O)[O-])CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal?
The InChIKey is QTRNKXUTLGJPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6FN5O11/c7-5(8(14)15,9(16)17)1-4(3-13)2-6(10(18)19,11(20)21)12(22)23/h3-4H,1-2H2.
What are the key properties of 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal?
2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal has a molecular weight of 343.14 g/mol, XLogP of -0.76, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-2,2-dinitroethyl)-4,4,4-trinitrobutanal is sourced from PubChem (CID 173459680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).