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

C17H12F4N2O2 — CID 137462886

IUPAC5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2/c1-9-15(22-23-16(24)25-9)11-4-7-13(14(8-11)17(19,20)21)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,23,24)
InChIKeyJNTJTCXFIXNXDV-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.34
Rot. Bonds2

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

5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462886) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462886
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Name5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC1OC(=O)NN=C1c1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C17H12F4N2O2/c1-9-15(22-23-16(24)25-9)11-4-7-13(14(8-11)17(19,20)21)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,23,24)
InChIKeyJNTJTCXFIXNXDV-UHFFFAOYSA-N
XLogP4.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

Bay-2666605
CID 137465182
US11427553, Example 162
CID 137462652
US11427553, Example 154
CID 137462656
US11427553, Example 177
CID 137462657
US11427553, Example 83
CID 137462658
5-[4-(4-Hydroxycyclohexyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 137462665
US11427553, Example 199
CID 137462666
US11427553, Example 179
CID 137462688
US11427553, Example 88
CID 137462700
US11427553, Example 15
CID 137462707
US11427553, Example 37
CID 137462708
US11427553, Example 112
CID 137462722

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462886) is 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is CC1OC(=O)NN=C1c1ccc(-c2ccc(F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is JNTJTCXFIXNXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-9-15(22-23-16(24)25-9)11-4-7-13(14(8-11)17(19,20)21)10-2-5-12(18)6-3-10/h2-9H,1H3,(H,23,24).
What are the key properties of 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 352.29 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).