(1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate

C5H4F4N2O7 — CID 54430717

IUPAC(1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate
SMILESCC([N+](=O)[O-])([N+](=O)[O-])C(F)(F)C(F)(F)OC(=O)O
InChIInChI=1S/C5H4F4N2O7/c1-3(10(14)15,11(16)17)4(6,7)5(8,9)18-2(12)13/h1H3,(H,12,13)
InChIKeyWHGNEGOPGUAHCX-UHFFFAOYSA-N
MW280.09 g/mol
LogP1.18
Rot. Bonds5

About (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate

(1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate (PubChem CID 54430717) has the molecular formula C5H4F4N2O7 and a molecular weight of 280.09 g/mol. Its IUPAC name is (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate.

Molecular Properties

Compound Name(1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate
PubChem CID54430717
Molecular FormulaC5H4F4N2O7
Molecular Weight280.09 g/mol
Exact Mass280.00
IUPAC Name(1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate
SMILESCC([N+](=O)[O-])([N+](=O)[O-])C(F)(F)C(F)(F)OC(=O)O
InChIInChI=1S/C5H4F4N2O7/c1-3(10(14)15,11(16)17)4(6,7)5(8,9)18-2(12)13/h1H3,(H,12,13)
InChIKeyWHGNEGOPGUAHCX-UHFFFAOYSA-N
XLogP1.18
TPSA132.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.09
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate?
The IUPAC name of (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate (CID 54430717) is (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate.
What is the SMILES notation for (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate?
The canonical SMILES for (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate is CC([N+](=O)[O-])([N+](=O)[O-])C(F)(F)C(F)(F)OC(=O)O.
What is the InChIKey of (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate?
The InChIKey is WHGNEGOPGUAHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4F4N2O7/c1-3(10(14)15,11(16)17)4(6,7)5(8,9)18-2(12)13/h1H3,(H,12,13).
What are the key properties of (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate?
(1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate has a molecular weight of 280.09 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1,2,2-tetrafluoro-3,3-dinitrobutyl) hydrogen carbonate is sourced from PubChem (CID 54430717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).