4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one

C13H12F3NO2 — CID 167119418

IUPAC4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
SMILESCCC1(C)N=C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H12F3NO2/c1-3-12(2)11(18)19-10(17-12)8-4-6-9(7-5-8)13(14,15)16/h4-7H,3H2,1-2H3
InChIKeyGGRARGWPIWXXTK-UHFFFAOYSA-N
MW271.24 g/mol
LogP3.18
Rot. Bonds2

About 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one

4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one (PubChem CID 167119418) has the molecular formula C13H12F3NO2 and a molecular weight of 271.24 g/mol. Its IUPAC name is 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
PubChem CID167119418
Molecular FormulaC13H12F3NO2
Molecular Weight271.24 g/mol
Exact Mass271.08
IUPAC Name4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one
SMILESCCC1(C)N=C(c2ccc(C(F)(F)F)cc2)OC1=O
InChIInChI=1S/C13H12F3NO2/c1-3-12(2)11(18)19-10(17-12)8-4-6-9(7-5-8)13(14,15)16/h4-7H,3H2,1-2H3
InChIKeyGGRARGWPIWXXTK-UHFFFAOYSA-N
XLogP3.18
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one (CID 167119418) is 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one is CCC1(C)N=C(c2ccc(C(F)(F)F)cc2)OC1=O.
What is the InChIKey of 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
The InChIKey is GGRARGWPIWXXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO2/c1-3-12(2)11(18)19-10(17-12)8-4-6-9(7-5-8)13(14,15)16/h4-7H,3H2,1-2H3.
What are the key properties of 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one?
4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one has a molecular weight of 271.24 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 167119418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).