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

C12H8F3NO4 — CID 154791532

IUPACmethyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)on1
InChIInChI=1S/C12H8F3NO4/c1-18-11(17)9-6-10(20-16-9)7-3-2-4-8(5-7)19-12(13,14)15/h2-6H,1H3
InChIKeyPTQBLFQOKCHPJZ-UHFFFAOYSA-N
MW287.19 g/mol
LogP3.03
Rot. Bonds3

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

methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate (PubChem CID 154791532) has the molecular formula C12H8F3NO4 and a molecular weight of 287.19 g/mol. Its IUPAC name is methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
PubChem CID154791532
Molecular FormulaC12H8F3NO4
Molecular Weight287.19 g/mol
Exact Mass287.04
IUPAC Namemethyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
SMILESCOC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)on1
InChIInChI=1S/C12H8F3NO4/c1-18-11(17)9-6-10(20-16-9)7-3-2-4-8(5-7)19-12(13,14)15/h2-6H,1H3
InChIKeyPTQBLFQOKCHPJZ-UHFFFAOYSA-N
XLogP3.03
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
1-[5-(3-methoxyphenyl)-1,2-oxazol-3-yl]-N-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
CID 90503788
methyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate
CID 74891373
methyl 1-methyl-4-[3-(trifluoromethoxy)phenyl]pyrazole-3-carboxylate
CID 170457620
methyl 2-fluoro-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134635067
5-(2-methoxyphenyl)-N-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxamide
CID 37342704
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
CID 156881456
methyl 3-fluoro-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 75488260
5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carbohydrazide
CID 86711960
methyl 2-[3-(trifluoromethoxy)phenyl]-1H-imidazole-5-carboxylate
CID 107105199
methyl 2,5-bis[3-(trifluoromethoxy)phenyl]pyridine-4-carboxylate
CID 134634030
methyl 5-(4-methylsulfanylphenyl)-1,2-oxazole-3-carboxylate
CID 82627852

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate?
The IUPAC name of methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate (CID 154791532) is methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate is COC(=O)c1cc(-c2cccc(OC(F)(F)F)c2)on1.
What is the InChIKey of methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate?
The InChIKey is PTQBLFQOKCHPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO4/c1-18-11(17)9-6-10(20-16-9)7-3-2-4-8(5-7)19-12(13,14)15/h2-6H,1H3.
What are the key properties of methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate?
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate has a molecular weight of 287.19 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 154791532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).