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

C16H11ClF2N2O2 — CID 137462666

IUPAC5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(Cl)cc3)c(C(F)F)c2)CO1
InChIInChI=1S/C16H11ClF2N2O2/c17-11-4-1-9(2-5-11)12-6-3-10(7-13(12)15(18)19)14-8-23-16(22)21-20-14/h1-7,15H,8H2,(H,21,22)
InChIKeyLKPHAELTCVRPDD-UHFFFAOYSA-N
MW336.73 g/mol
LogP4.39
Rot. Bonds3

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

5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462666) has the molecular formula C16H11ClF2N2O2 and a molecular weight of 336.73 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462666
Molecular FormulaC16H11ClF2N2O2
Molecular Weight336.73 g/mol
Exact Mass336.05
IUPAC Name5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(Cl)cc3)c(C(F)F)c2)CO1
InChIInChI=1S/C16H11ClF2N2O2/c17-11-4-1-9(2-5-11)12-6-3-10(7-13(12)15(18)19)14-8-23-16(22)21-20-14/h1-7,15H,8H2,(H,21,22)
InChIKeyLKPHAELTCVRPDD-UHFFFAOYSA-N
XLogP4.39
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.73
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462666) is 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(Cl)cc3)c(C(F)F)c2)CO1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is LKPHAELTCVRPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF2N2O2/c17-11-4-1-9(2-5-11)12-6-3-10(7-13(12)15(18)19)14-8-23-16(22)21-20-14/h1-7,15H,8H2,(H,21,22).
What are the key properties of 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 336.73 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-3-(difluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).