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

C6H8F3NO4 — CID 178078346

IUPACazanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate
SMILESCC1=COC(C(=O)[O-])(C(F)(F)F)O1.[NH4+]
InChIInChI=1S/C6H5F3O4.H3N/c1-3-2-12-5(13-3,4(10)11)6(7,8)9;/h2H,1H3,(H,10,11);1H3
InChIKeyJBLRDGSTDMNGGO-UHFFFAOYSA-N
MW215.13 g/mol
LogP0.28
Rot. Bonds1

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

azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate (PubChem CID 178078346) has the molecular formula C6H8F3NO4 and a molecular weight of 215.13 g/mol. Its IUPAC name is azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate.

Molecular Properties

Compound Nameazanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate
PubChem CID178078346
Molecular FormulaC6H8F3NO4
Molecular Weight215.13 g/mol
Exact Mass215.04
IUPAC Nameazanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate
SMILESCC1=COC(C(=O)[O-])(C(F)(F)F)O1.[NH4+]
InChIInChI=1S/C6H5F3O4.H3N/c1-3-2-12-5(13-3,4(10)11)6(7,8)9;/h2H,1H3,(H,10,11);1H3
InChIKeyJBLRDGSTDMNGGO-UHFFFAOYSA-N
XLogP0.28
TPSA95.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.13
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate?
The IUPAC name of azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate (CID 178078346) is azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate.
What is the SMILES notation for azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate?
The canonical SMILES for azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate is CC1=COC(C(=O)[O-])(C(F)(F)F)O1.[NH4+].
What is the InChIKey of azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate?
The InChIKey is JBLRDGSTDMNGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3O4.H3N/c1-3-2-12-5(13-3,4(10)11)6(7,8)9;/h2H,1H3,(H,10,11);1H3.
What are the key properties of azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate?
azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate has a molecular weight of 215.13 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 4-methyl-2-(trifluoromethyl)-1,3-dioxole-2-carboxylate is sourced from PubChem (CID 178078346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).