3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole

C10H15F3N2O — CID 59539662

IUPAC3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole
SMILESCc1noc(C(CC(F)(F)F)C(C)(C)C)n1
InChIInChI=1S/C10H15F3N2O/c1-6-14-8(16-15-6)7(9(2,3)4)5-10(11,12)13/h7H,5H2,1-4H3
InChIKeyQYVOCLBJTIMUIF-UHFFFAOYSA-N
MW236.24 g/mol
LogP3.46
Rot. Bonds2

About 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole

3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole (PubChem CID 59539662) has the molecular formula C10H15F3N2O and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole
PubChem CID59539662
Molecular FormulaC10H15F3N2O
Molecular Weight236.24 g/mol
Exact Mass236.11
IUPAC Name3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole
SMILESCc1noc(C(CC(F)(F)F)C(C)(C)C)n1
InChIInChI=1S/C10H15F3N2O/c1-6-14-8(16-15-6)7(9(2,3)4)5-10(11,12)13/h7H,5H2,1-4H3
InChIKeyQYVOCLBJTIMUIF-UHFFFAOYSA-N
XLogP3.46
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole (CID 59539662) is 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole is Cc1noc(C(CC(F)(F)F)C(C)(C)C)n1.
What is the InChIKey of 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole?
The InChIKey is QYVOCLBJTIMUIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2O/c1-6-14-8(16-15-6)7(9(2,3)4)5-10(11,12)13/h7H,5H2,1-4H3.
What are the key properties of 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole?
3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole has a molecular weight of 236.24 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(1,1,1-trifluoro-4,4-dimethylpentan-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 59539662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).