3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole

C11H9F3N2O2 — CID 123636075

IUPAC3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole
SMILESCc1nonc1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O2/c1-7-10(16-18-15-7)6-8-3-2-4-9(5-8)17-11(12,13)14/h2-5H,6H2,1H3
InChIKeyPGUJFNVEMGFLQT-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.87
Rot. Bonds3

About 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole

3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole (PubChem CID 123636075) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole
PubChem CID123636075
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Name3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole
SMILESCc1nonc1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H9F3N2O2/c1-7-10(16-18-15-7)6-8-3-2-4-9(5-8)17-11(12,13)14/h2-5H,6H2,1H3
InChIKeyPGUJFNVEMGFLQT-UHFFFAOYSA-N
XLogP2.87
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole?
The IUPAC name of 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole (CID 123636075) is 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole is Cc1nonc1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole?
The InChIKey is PGUJFNVEMGFLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-7-10(16-18-15-7)6-8-3-2-4-9(5-8)17-11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole?
3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole has a molecular weight of 258.20 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,5-oxadiazole is sourced from PubChem (CID 123636075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).