lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate

C6H3F3LiNO3 — CID 169172759

IUPAClithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate
SMILESO=C([O-])c1nocc1CC(F)(F)F.[Li+]
InChIInChI=1S/C6H4F3NO3.Li/c7-6(8,9)1-3-2-13-10-4(3)5(11)12;/h2H,1H2,(H,11,12);/q;+1/p-1
InChIKeyBUXVOSRHVKLJHM-UHFFFAOYSA-M
MW201.03 g/mol
LogP-2.85
Rot. Bonds2

About lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate

lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate (PubChem CID 169172759) has the molecular formula C6H3F3LiNO3 and a molecular weight of 201.03 g/mol. Its IUPAC name is lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namelithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate
PubChem CID169172759
Molecular FormulaC6H3F3LiNO3
Molecular Weight201.03 g/mol
Exact Mass201.02
IUPAC Namelithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate
SMILESO=C([O-])c1nocc1CC(F)(F)F.[Li+]
InChIInChI=1S/C6H4F3NO3.Li/c7-6(8,9)1-3-2-13-10-4(3)5(11)12;/h2H,1H2,(H,11,12);/q;+1/p-1
InChIKeyBUXVOSRHVKLJHM-UHFFFAOYSA-M
XLogP-2.85
TPSA66.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.03
LogP ≤ 5-2.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate?
The IUPAC name of lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate (CID 169172759) is lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate.
What is the SMILES notation for lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate?
The canonical SMILES for lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate is O=C([O-])c1nocc1CC(F)(F)F.[Li+].
What is the InChIKey of lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate?
The InChIKey is BUXVOSRHVKLJHM-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F3NO3.Li/c7-6(8,9)1-3-2-13-10-4(3)5(11)12;/h2H,1H2,(H,11,12);/q;+1/p-1.
What are the key properties of lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate?
lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate has a molecular weight of 201.03 g/mol, XLogP of -2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 4-(2,2,2-trifluoroethyl)-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 169172759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).