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

C13H14F3N3O2 — CID 137462689

IUPAC5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCN(C)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-3-19(2)11-5-4-8(6-9(11)13(14,15)16)10-7-21-12(20)18-17-10/h4-6H,3,7H2,1-2H3,(H,18,20)
InChIKeyVBRPITHMSDKIQH-UHFFFAOYSA-N
MW301.27 g/mol
LogP2.61
Rot. Bonds3

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

5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462689) has the molecular formula C13H14F3N3O2 and a molecular weight of 301.27 g/mol. Its IUPAC name is 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462689
Molecular FormulaC13H14F3N3O2
Molecular Weight301.27 g/mol
Exact Mass301.10
IUPAC Name5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCCN(C)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O2/c1-3-19(2)11-5-4-8(6-9(11)13(14,15)16)10-7-21-12(20)18-17-10/h4-6H,3,7H2,1-2H3,(H,18,20)
InChIKeyVBRPITHMSDKIQH-UHFFFAOYSA-N
XLogP2.61
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.27
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[4-(dimethylamino)-3-(trifluoromethyl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 162676771
US11427553, Example 210
CID 137462649
US11427553, Example 221
CID 137462650
US11427553, Example 225
CID 137462654
US11427553, Example 65
CID 137462660
US11427553, Example 248
CID 137462672
US11427553, Example 204
CID 137462705
US11427553, Example 4
CID 137462706
US11427553, Example 242
CID 137462712
US11427553, Example 21
CID 137462715
US11427553, Example 239
CID 137462727
US11427553, Example 258
CID 137462728

Frequently Asked Questions

What is the IUPAC name of 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462689) is 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CCN(C)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is VBRPITHMSDKIQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O2/c1-3-19(2)11-5-4-8(6-9(11)13(14,15)16)10-7-21-12(20)18-17-10/h4-6H,3,7H2,1-2H3,(H,18,20).
What are the key properties of 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 301.27 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[ethyl(methyl)amino]-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).