5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one

C11H9F3N2O3 — CID 122189217

IUPAC5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
SMILESCOc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)o1
InChIInChI=1S/C11H9F3N2O3/c1-18-9-15-16(10(17)19-9)6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyCGKWLHNTAWLNMM-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.91
Rot. Bonds3

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

5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one (PubChem CID 122189217) has the molecular formula C11H9F3N2O3 and a molecular weight of 274.20 g/mol. Its IUPAC name is 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
PubChem CID122189217
Molecular FormulaC11H9F3N2O3
Molecular Weight274.20 g/mol
Exact Mass274.06
IUPAC Name5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
SMILESCOc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)o1
InChIInChI=1S/C11H9F3N2O3/c1-18-9-15-16(10(17)19-9)6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3
InChIKeyCGKWLHNTAWLNMM-UHFFFAOYSA-N
XLogP1.91
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one (CID 122189217) is 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one is COc1nn(Cc2cccc(C(F)(F)F)c2)c(=O)o1.
What is the InChIKey of 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is CGKWLHNTAWLNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O3/c1-18-9-15-16(10(17)19-9)6-7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?
5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 274.20 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[[3-(trifluoromethyl)phenyl]methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 122189217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).