3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine

C15H19F3N2O — CID 14592557

IUPAC3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine
SMILESCc1ccc(C2=NN(C(C)(C)C)COC2C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O/c1-10-5-7-11(8-6-10)12-13(15(16,17)18)21-9-20(19-12)14(2,3)4/h5-8,13H,9H2,1-4H3
InChIKeyKMLBOXXIRWIQRY-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.72
Rot. Bonds1

About 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine

3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine (PubChem CID 14592557) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine.

Molecular Properties

Compound Name3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine
PubChem CID14592557
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine
SMILESCc1ccc(C2=NN(C(C)(C)C)COC2C(F)(F)F)cc1
InChIInChI=1S/C15H19F3N2O/c1-10-5-7-11(8-6-10)12-13(15(16,17)18)21-9-20(19-12)14(2,3)4/h5-8,13H,9H2,1-4H3
InChIKeyKMLBOXXIRWIQRY-UHFFFAOYSA-N
XLogP3.72
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-Methyl-5-(4-methylphenyl)-6-(trifluoromethyl)-3,6-dihydro-2H-1,3,4-oxadiazine
CID 365916
N-methyl-N-[(E)-(1-phenyl-2-prop-2-enoxypropylidene)amino]methanamine
CID 134895946
3-methyl-5-phenyl-6-(trifluoromethyl)-3,6-dihydro-2H-1,3,4-oxadiazine
CID 14024805
3-Ethyl-2-methyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine
CID 14592556
5-Benzyl-3-tert-butyl-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine
CID 14592563
(6R)-3-methyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine
CID 92275685
(6S)-3-methyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine
CID 92299044
5-(4-methylphenyl)-6-(trifluoromethyl)-3,6-dihydro-2H-1,3,4-oxadiazine
CID 102056700
2-(1,3-difluoropropan-2-yl)-5-[(4-ethylphenyl)methyl]-6-(methoxymethyl)-3-(trifluoromethyl)-3H-pyridazine
CID 142823035
3-Methyl-5-phenyl-2,6-dihydro-1,3,4-oxadiazine
CID 102089655
N-[(E)-(2-methoxy-1-phenylethylidene)amino]-N-methylmethanamine
CID 121219579

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine?
The IUPAC name of 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine (CID 14592557) is 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine.
What is the SMILES notation for 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine?
The canonical SMILES for 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine is Cc1ccc(C2=NN(C(C)(C)C)COC2C(F)(F)F)cc1.
What is the InChIKey of 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine?
The InChIKey is KMLBOXXIRWIQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-10-5-7-11(8-6-10)12-13(15(16,17)18)21-9-20(19-12)14(2,3)4/h5-8,13H,9H2,1-4H3.
What are the key properties of 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine?
3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine has a molecular weight of 300.32 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-(4-methylphenyl)-6-(trifluoromethyl)-2,6-dihydro-1,3,4-oxadiazine is sourced from PubChem (CID 14592557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).