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

C13H10F3NO4 — CID 139453528

IUPACethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C13H10F3NO4/c1-2-19-12(18)11-7-10(17-21-11)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,2H2,1H3
InChIKeySKTNXZQOBYXELF-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.42
Rot. Bonds4

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

ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate (PubChem CID 139453528) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
PubChem CID139453528
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Nameethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)no1
InChIInChI=1S/C13H10F3NO4/c1-2-19-12(18)11-7-10(17-21-11)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,2H2,1H3
InChIKeySKTNXZQOBYXELF-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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Related Compounds

ethyl 3-(4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 949375
ethyl 3-(4-amino-3-methylphenyl)-1,2-oxazole-5-carboxylate
CID 67353967
ethyl 3-[3-isocyano-4-(trifluoromethylsulfonyloxy)phenyl]-1,2-oxazole-5-carboxylate
CID 59518212
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 76852879
ethyl 3-(3-methyl-4-nitrophenyl)-1,2-oxazole-5-carboxylate
CID 67352122
(2Z,4E)-5-(methylamino)-4-[3-[4-(trifluoromethoxy)phenyl]-1,2-oxazol-5-yl]penta-2,4-dienal
CID 144580562
methyl 3-(4-methylphenyl)-1,2-oxazole-5-carboxylate
CID 776547
ethyl 2-[4-[4-(trifluoromethoxy)phenyl]phenyl]acetate
CID 170432744
ethyl 3-(1,3-thiazol-4-yl)-1,2-oxazole-5-carboxylate
CID 24976169
3-(3,4-dimethoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxamide
CID 46273326
ethyl 5-methyl-2-[4-(trifluoromethoxy)phenyl]-1,3-oxazole-4-carboxylate
CID 122477403
ethyl 3-[4-(cyclohexylcarbamoylamino)phenyl]-1,2-oxazole-5-carboxylate
CID 67354653

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate (CID 139453528) is ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate is CCOC(=O)c1cc(-c2ccc(OC(F)(F)F)cc2)no1.
What is the InChIKey of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate?
The InChIKey is SKTNXZQOBYXELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-2-19-12(18)11-7-10(17-21-11)8-3-5-9(6-4-8)20-13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate?
ethyl 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-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 3-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 139453528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).