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

C16H13FN2O2 — CID 137462700

IUPAC5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)cc1
InChIInChI=1S/C16H13FN2O2/c1-10-2-4-11(5-3-10)13-7-6-12(8-14(13)17)15-9-21-16(20)19-18-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyNSYYSBQQCZLMPJ-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.25
Rot. Bonds2

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

5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462700) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462700
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)cc1
InChIInChI=1S/C16H13FN2O2/c1-10-2-4-11(5-3-10)13-7-6-12(8-14(13)17)15-9-21-16(20)19-18-15/h2-8H,9H2,1H3,(H,19,20)
InChIKeyNSYYSBQQCZLMPJ-UHFFFAOYSA-N
XLogP3.25
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462700) is 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Cc1ccc(-c2ccc(C3=NNC(=O)OC3)cc2F)cc1.
What is the InChIKey of 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is NSYYSBQQCZLMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-10-2-4-11(5-3-10)13-7-6-12(8-14(13)17)15-9-21-16(20)19-18-15/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 284.29 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-(4-methylphenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).