ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate

C7H7F3N2O3 — CID 175482261

IUPACethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C(F)C(F)F
InChIInChI=1S/C7H7F3N2O3/c1-2-14-7(13)5-4(11-15-12-5)3(8)6(9)10/h3,6H,2H2,1H3
InChIKeyYXXVIYWWTFQMHO-UHFFFAOYSA-N
MW224.14 g/mol
LogP1.52
Rot. Bonds4

About ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate

ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate (PubChem CID 175482261) has the molecular formula C7H7F3N2O3 and a molecular weight of 224.14 g/mol. Its IUPAC name is ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
PubChem CID175482261
Molecular FormulaC7H7F3N2O3
Molecular Weight224.14 g/mol
Exact Mass224.04
IUPAC Nameethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
SMILESCCOC(=O)c1nonc1C(F)C(F)F
InChIInChI=1S/C7H7F3N2O3/c1-2-14-7(13)5-4(11-15-12-5)3(8)6(9)10/h3,6H,2H2,1H3
InChIKeyYXXVIYWWTFQMHO-UHFFFAOYSA-N
XLogP1.52
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.14
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(trifluoromethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154642752
4-(2,2,2-Trifluoroethyl)-1,2,5-oxadiazole-3-carboxylic acid
CID 154984063
Ethyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154987811
Propyl 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 154987812
Ethyl 4-(difluoromethyl)-1,2,5-oxadiazole-3-carboxylate
CID 156785282
Ethyl 4-(2,2-difluoropropyl)-1,2,5-oxadiazole-3-carboxylate
CID 164121561
Ethyl 4-(1,1-difluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 168174375
Methyl 4-(2,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate
CID 168174483
Ethyl 4-(2,2-difluorocyclopropyl)-1,2,5-oxadiazole-3-carboxylate
CID 168174797
1-[4-(Difluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone
CID 168378452
Fluoro 4-propan-2-yl-1,2,5-oxadiazole-3-carboxylate
CID 169843965
1-[4-(Trifluoromethoxymethyl)-1,2,5-oxadiazol-3-yl]ethanone
CID 170024181

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The IUPAC name of ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate (CID 175482261) is ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate.
What is the SMILES notation for ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The canonical SMILES for ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate is CCOC(=O)c1nonc1C(F)C(F)F.
What is the InChIKey of ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
The InChIKey is YXXVIYWWTFQMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O3/c1-2-14-7(13)5-4(11-15-12-5)3(8)6(9)10/h3,6H,2H2,1H3.
What are the key properties of ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate?
ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate has a molecular weight of 224.14 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,2,2-trifluoroethyl)-1,2,5-oxadiazole-3-carboxylate is sourced from PubChem (CID 175482261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).