3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

C10H13F3N2O2 — CID 63345149

IUPAC3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O2/c1-9(2,3)6(16)4-8-14-7(15-17-8)5-10(11,12)13/h4-5H2,1-3H3
InChIKeyYDHFUCLRNBCTFI-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.33
Rot. Bonds3

About 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one

3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63345149) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63345149
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(C)(C)C(=O)Cc1nc(CC(F)(F)F)no1
InChIInChI=1S/C10H13F3N2O2/c1-9(2,3)6(16)4-8-14-7(15-17-8)5-10(11,12)13/h4-5H2,1-3H3
InChIKeyYDHFUCLRNBCTFI-UHFFFAOYSA-N
XLogP2.33
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63345149) is 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is CC(C)(C)C(=O)Cc1nc(CC(F)(F)F)no1.
What is the InChIKey of 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is YDHFUCLRNBCTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-9(2,3)6(16)4-8-14-7(15-17-8)5-10(11,12)13/h4-5H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one?
3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 250.22 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63345149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).