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

C12H8F6N2O — CID 58824772

IUPAC3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)no1
InChIInChI=1S/C12H8F6N2O/c1-6-19-10(20-21-6)4-7-2-3-8(11(13,14)15)5-9(7)12(16,17)18/h2-3,5H,4H2,1H3
InChIKeyWXUSQFLLUNOOBB-UHFFFAOYSA-N
MW310.20 g/mol
LogP4.01
Rot. Bonds2

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

3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole (PubChem CID 58824772) has the molecular formula C12H8F6N2O and a molecular weight of 310.20 g/mol. Its IUPAC name is 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole
PubChem CID58824772
Molecular FormulaC12H8F6N2O
Molecular Weight310.20 g/mol
Exact Mass310.05
IUPAC Name3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole
SMILESCc1nc(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)no1
InChIInChI=1S/C12H8F6N2O/c1-6-19-10(20-21-6)4-7-2-3-8(11(13,14)15)5-9(7)12(16,17)18/h2-3,5H,4H2,1H3
InChIKeyWXUSQFLLUNOOBB-UHFFFAOYSA-N
XLogP4.01
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.20
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole?
The IUPAC name of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole (CID 58824772) is 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole is Cc1nc(Cc2ccc(C(F)(F)F)cc2C(F)(F)F)no1.
What is the InChIKey of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole?
The InChIKey is WXUSQFLLUNOOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6N2O/c1-6-19-10(20-21-6)4-7-2-3-8(11(13,14)15)5-9(7)12(16,17)18/h2-3,5H,4H2,1H3.
What are the key properties of 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole?
3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole has a molecular weight of 310.20 g/mol, XLogP of 4.01, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,4-bis(trifluoromethyl)phenyl]methyl]-5-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 58824772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).