3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole

C12H18F3NO — CID 71263242

IUPAC3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole
SMILESCC(C)(C)C1=C(C(=NO1)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-10(2,3)8-7(12(13,14)15)9(17-16-8)11(4,5)6/h1-6H3
InChIKeyMDJVSHMBFAJBEY-UHFFFAOYSA-N
MW249.27 g/mol
LogP4.70
Rot. Bonds2

About 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole

3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole (PubChem CID 71263242) has the molecular formula C12H18F3NO and a molecular weight of 249.27 g/mol. Its IUPAC name is 3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole
PubChem CID71263242
Molecular FormulaC12H18F3NO
Molecular Weight249.27 g/mol
Exact Mass249.13
IUPAC Name3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole
SMILESCC(C)(C)C1=C(C(=NO1)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C12H18F3NO/c1-10(2,3)8-7(12(13,14)15)9(17-16-8)11(4,5)6/h1-6H3
InChIKeyMDJVSHMBFAJBEY-UHFFFAOYSA-N
XLogP4.70
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity275

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-Isoxazolemethanamine, 3,5-diethyl-
CID 71755768
Cyclooct[d]isoxazole, 4,5,8,9-tetrahydro-3-methyl-
CID 4393047
1-(4,5-Dimethylisoxazol-3-yl)ethanone
CID 71434463
5-(Difluoromethyl)-3,4-dimethyl-1,2-oxazole
CID 90397373
3-(Bromomethyl)-4-ethyl-5-propyl-1,2-oxazole
CID 80463556
3-(Bromomethyl)-5-cyclopropyl-4-(2-methylpropyl)-1,2-oxazole
CID 146082572
4-(Bromomethyl)-5-methyl-3-propan-2-yl-1,2-oxazole
CID 177798730
4,5-Diethyl-3-(trifluoromethyl)-1,2-oxazole
CID 135028659
5-Butyl-4-iodo-3-(trifluoromethyl)-1,2-oxazole
CID 135028751
5-(Tert-butyl)-4-iodo-3-(trifluoromethyl)isoxazole
CID 135043749
5-Cyclopropyl-3,4-dimethyl-1,2-oxazole
CID 18735155
5-Isobutyl-3,4-dimethylisoxazole
CID 45099049

Frequently Asked Questions

What is the IUPAC name of 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole (CID 71263242) is 3,5-ditert-butyl-4-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole is CC(C)(C)C1=C(C(=NO1)C(C)(C)C)C(F)(F)F.
What is the InChIKey of 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole?
The InChIKey is MDJVSHMBFAJBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO/c1-10(2,3)8-7(12(13,14)15)9(17-16-8)11(4,5)6/h1-6H3.
What are the key properties of 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole?
3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole has a molecular weight of 249.27 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-Ditert-butyl-4-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 71263242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).