ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate

C13H10F3NO4 — CID 22221244

IUPACethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1cnoc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO4/c1-2-19-12(18)10-7-17-21-11(10)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,2H2,1H3
InChIKeyIGJKESZYBKHTKU-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.42
Rot. Bonds4

About ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate

ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate (PubChem CID 22221244) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
PubChem CID22221244
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Nameethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate
SMILESCCOC(=O)c1cnoc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H10F3NO4/c1-2-19-12(18)10-7-17-21-11(10)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,2H2,1H3
InChIKeyIGJKESZYBKHTKU-UHFFFAOYSA-N
XLogP3.42
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate (CID 22221244) is ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate is CCOC(=O)c1cnoc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?
The InChIKey is IGJKESZYBKHTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-2-19-12(18)10-7-17-21-11(10)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate?
ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate has a molecular weight of 301.22 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 22221244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).