(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C13H13F3N2O3 — CID 154663835

IUPAC(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-3-20-10-5-4-8(6-9(10)13(14,15)16)11-7(2)21-12(19)18-17-11/h4-7H,3H2,1-2H3,(H,18,19)/t7-/m0/s1
InChIKeyGKCRJVINJPUMCL-ZETCQYMHSA-N
MW302.25 g/mol
LogP2.94
Rot. Bonds3

About (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 154663835) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID154663835
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-3-20-10-5-4-8(6-9(10)13(14,15)16)11-7(2)21-12(19)18-17-11/h4-7H,3H2,1-2H3,(H,18,19)/t7-/m0/s1
InChIKeyGKCRJVINJPUMCL-ZETCQYMHSA-N
XLogP2.94
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one with MolForge

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Related Compounds

5-(4-Isopropoxyphenyl)-1,3,4-oxadiazol-2-ol
CID 137772851
CID 154663815
CID 154663815
CID 154663822
CID 154663822
(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663828
(6S)-5-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663829
(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663839
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 9611400
ethyl N-[(E)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9658134
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9671299
US11427553, Example 180
CID 137462667
US11427553, Example 116
CID 137462861
US11427553, Example 164
CID 137463078

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 154663835) is (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is CCOc1ccc(C2=NNC(=O)O[C@H]2C)cc1C(F)(F)F.
What is the InChIKey of (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is GKCRJVINJPUMCL-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-3-20-10-5-4-8(6-9(10)13(14,15)16)11-7(2)21-12(19)18-17-11/h4-7H,3H2,1-2H3,(H,18,19)/t7-/m0/s1.
What are the key properties of (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 302.25 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 154663835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).