azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate

C6H5F6NO4 — CID 178078350

IUPACazanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate
SMILESO=C([O-])C1(C(F)(F)F)OC=C(C(F)(F)F)O1.[NH4+]
InChIInChI=1S/C6H2F6O4.H3N/c7-5(8,9)2-1-15-4(16-2,3(13)14)6(10,11)12;/h1H,(H,13,14);1H3
InChIKeySZNQBHJZVKCEDC-UHFFFAOYSA-N
MW269.10 g/mol
LogP0.82
Rot. Bonds1

About azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate

azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate (PubChem CID 178078350) has the molecular formula C6H5F6NO4 and a molecular weight of 269.10 g/mol. Its IUPAC name is azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate.

Molecular Properties

Compound Nameazanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate
PubChem CID178078350
Molecular FormulaC6H5F6NO4
Molecular Weight269.10 g/mol
Exact Mass269.01
IUPAC Nameazanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate
SMILESO=C([O-])C1(C(F)(F)F)OC=C(C(F)(F)F)O1.[NH4+]
InChIInChI=1S/C6H2F6O4.H3N/c7-5(8,9)2-1-15-4(16-2,3(13)14)6(10,11)12;/h1H,(H,13,14);1H3
InChIKeySZNQBHJZVKCEDC-UHFFFAOYSA-N
XLogP0.82
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.10
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate?
The IUPAC name of azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate (CID 178078350) is azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate.
What is the SMILES notation for azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate?
The canonical SMILES for azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate is O=C([O-])C1(C(F)(F)F)OC=C(C(F)(F)F)O1.[NH4+].
What is the InChIKey of azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate?
The InChIKey is SZNQBHJZVKCEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2F6O4.H3N/c7-5(8,9)2-1-15-4(16-2,3(13)14)6(10,11)12;/h1H,(H,13,14);1H3.
What are the key properties of azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate?
azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate has a molecular weight of 269.10 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2,4-bis(trifluoromethyl)-1,3-dioxole-2-carboxylate is sourced from PubChem (CID 178078350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).