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

C16H10F4N2O2 — CID 137463046

IUPAC5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cccc(F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H10F4N2O2/c17-11-3-1-2-9(6-11)12-5-4-10(7-13(12)16(18,19)20)14-8-24-15(23)22-21-14/h1-7H,8H2,(H,22,23)
InChIKeyWUBSOAMGZUHXEK-UHFFFAOYSA-N
MW338.26 g/mol
LogP3.96
Rot. Bonds2

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

5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463046) has the molecular formula C16H10F4N2O2 and a molecular weight of 338.26 g/mol. Its IUPAC name is 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463046
Molecular FormulaC16H10F4N2O2
Molecular Weight338.26 g/mol
Exact Mass338.07
IUPAC Name5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cccc(F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H10F4N2O2/c17-11-3-1-2-9(6-11)12-5-4-10(7-13(12)16(18,19)20)14-8-24-15(23)22-21-14/h1-7H,8H2,(H,22,23)
InChIKeyWUBSOAMGZUHXEK-UHFFFAOYSA-N
XLogP3.96
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463046) is 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3cccc(F)c3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is WUBSOAMGZUHXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O2/c17-11-3-1-2-9(6-11)12-5-4-10(7-13(12)16(18,19)20)14-8-24-15(23)22-21-14/h1-7H,8H2,(H,22,23).
What are the key properties of 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 338.26 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).