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

C13H10F3NO4 — CID 156881456

IUPACethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3NO4/c1-2-19-12(18)11-17-7-10(20-11)8-4-3-5-9(6-8)21-13(14,15)16/h3-7H,2H2,1H3
InChIKeyQTHABJOAIXUEPM-UHFFFAOYSA-N
MW301.22 g/mol
LogP3.42
Rot. Bonds4

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

ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate (PubChem CID 156881456) has the molecular formula C13H10F3NO4 and a molecular weight of 301.22 g/mol. Its IUPAC name is ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
PubChem CID156881456
Molecular FormulaC13H10F3NO4
Molecular Weight301.22 g/mol
Exact Mass301.06
IUPAC Nameethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1ncc(-c2cccc(OC(F)(F)F)c2)o1
InChIInChI=1S/C13H10F3NO4/c1-2-19-12(18)11-17-7-10(20-11)8-4-3-5-9(6-8)21-13(14,15)16/h3-7H,2H2,1H3
InChIKeyQTHABJOAIXUEPM-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

Analyze ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[3-(trifluoromethoxy)phenyl]-1,3-oxazol-2-amine
CID 121231645
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
ethyl 2-methoxy-5-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633459
ethyl 2-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzoate
CID 134632735
N-(1-cyanopyrrolidin-3-yl)-5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxamide;methoxymethane
CID 156881467
methyl 5-[3-(trifluoromethoxy)phenyl]-1,2-oxazole-3-carboxylate
CID 154791532
ethyl 5-[3-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 175986732
ethyl 5-(3-methoxyphenyl)-1,2-oxazole-3-carboxylate
CID 53439047
ethyl 3-nitro-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633750
ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633751
ethyl 2-[3-(trifluoromethoxy)phenoxy]pyridine-3-carboxylate
CID 54292965
methyl 6-amino-5-[3-(trifluoromethoxy)phenyl]pyridine-3-carboxylate
CID 133086893

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate?
The IUPAC name of ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate (CID 156881456) is ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate is CCOC(=O)c1ncc(-c2cccc(OC(F)(F)F)c2)o1.
What is the InChIKey of ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate?
The InChIKey is QTHABJOAIXUEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3NO4/c1-2-19-12(18)11-17-7-10(20-11)8-4-3-5-9(6-8)21-13(14,15)16/h3-7H,2H2,1H3.
What are the key properties of ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate?
ethyl 5-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-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-[3-(trifluoromethoxy)phenyl]-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 156881456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).