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

C11H8F4N2O2 — CID 137462818

IUPAC(6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4N2O2/c1-5-9(16-17-10(18)19-5)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,17,18)/t5-/m0/s1
InChIKeyUDTISEFJVOGSFA-YFKPBYRVSA-N
MW276.19 g/mol
LogP2.68
Rot. Bonds1

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

(6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462818) has the molecular formula C11H8F4N2O2 and a molecular weight of 276.19 g/mol. Its IUPAC name is (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462818
Molecular FormulaC11H8F4N2O2
Molecular Weight276.19 g/mol
Exact Mass276.05
IUPAC Name(6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C11H8F4N2O2/c1-5-9(16-17-10(18)19-5)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,17,18)/t5-/m0/s1
InChIKeyUDTISEFJVOGSFA-YFKPBYRVSA-N
XLogP2.68
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462818) is (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is UDTISEFJVOGSFA-YFKPBYRVSA-N. The full InChI is InChI=1S/C11H8F4N2O2/c1-5-9(16-17-10(18)19-5)6-2-3-8(12)7(4-6)11(13,14)15/h2-5H,1H3,(H,17,18)/t5-/m0/s1.
What are the key properties of (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 276.19 g/mol, XLogP of 2.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-fluoro-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).