ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate

C13H12F3NO3 — CID 91124090

IUPACethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(C(F)(F)F)cc2)ON1
InChIInChI=1S/C13H12F3NO3/c1-2-19-12(18)10-7-11(20-17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,11,17H,2H2,1H3
InChIKeyXGKYLSAIBSJYJK-UHFFFAOYSA-N
MW287.24 g/mol
LogP2.73
Rot. Bonds3

About ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 91124090) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID91124090
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=CC(c2ccc(C(F)(F)F)cc2)ON1
InChIInChI=1S/C13H12F3NO3/c1-2-19-12(18)10-7-11(20-17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,11,17H,2H2,1H3
InChIKeyXGKYLSAIBSJYJK-UHFFFAOYSA-N
XLogP2.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate (CID 91124090) is ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=CC(c2ccc(C(F)(F)F)cc2)ON1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is XGKYLSAIBSJYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-2-19-12(18)10-7-11(20-17-10)8-3-5-9(6-4-8)13(14,15)16/h3-7,11,17H,2H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]-2,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 91124090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).