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

C13H12F3NO3 — CID 22064077

IUPACethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2ccc(C(F)(F)F)cc2)C1
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/h3-6,11H,2,7H2,1H3
InChIKeyWWWSJJPBJGEKKY-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.09
Rot. Bonds3

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

ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 22064077) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID22064077
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Nameethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(c2ccc(C(F)(F)F)cc2)C1
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/h3-6,11H,2,7H2,1H3
InChIKeyWWWSJJPBJGEKKY-UHFFFAOYSA-N
XLogP3.09
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 22064077) is ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is WWWSJJPBJGEKKY-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/h3-6,11H,2,7H2,1H3.
What are the key properties of ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 287.24 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 22064077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).