3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one

C11H11FN2O2 — CID 135894585

IUPAC3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one
SMILESCC1(C)ON=C(c2cccc(F)c2)NC1=O
InChIInChI=1S/C11H11FN2O2/c1-11(2)10(15)13-9(14-16-11)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,13,14,15)
InChIKeyTXQRTSQOYUHDAK-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.41
Rot. Bonds1

About 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one

3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one (PubChem CID 135894585) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one
PubChem CID135894585
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one
SMILESCC1(C)ON=C(c2cccc(F)c2)NC1=O
InChIInChI=1S/C11H11FN2O2/c1-11(2)10(15)13-9(14-16-11)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,13,14,15)
InChIKeyTXQRTSQOYUHDAK-UHFFFAOYSA-N
XLogP1.41
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-fluorophenyl)-6-methyl-4H-1,2,4-oxadiazin-5-one
CID 136148444
6,6-dimethyl-3-[4-(trifluoromethyl)phenyl]-4H-1,2,4-oxadiazin-5-one
CID 136181841
4-amino-2-(3-fluorophenyl)-5-methyl-1H-pyrimidin-6-one
CID 136077792
3-Phenyl-2H-1,2,4-oxadiazin-5(6H)-one
CID 135603696
4-Benzyl-3-(4-fluorophenyl)-6,6-dimethyl-1,2,4-oxadiazin-5-one
CID 132466161
3-(4-Fluorophenyl)-4-methyl-1,2,4-oxadiazin-5-one
CID 132466623
3-(2-Fluorophenyl)-4,6-dimethyl-1,2,4-oxadiazin-5-one
CID 132466874
3-(4-Fluorophenyl)-4,6,6-trimethyl-1,2,4-oxadiazin-5-one
CID 132467056
3-(2-fluorophenyl)-6-methyl-4-[(E)-3-phenylprop-2-enyl]-1,2,4-oxadiazin-5-one
CID 132468297
3-(2-Fluorophenyl)-4-[(2-fluorophenyl)methyl]-6-methyl-1,2,4-oxadiazin-5-one
CID 132470290
4-Benzyl-3-(2-fluorophenyl)-6-methyl-1,2,4-oxadiazin-5-one
CID 132470685
4,6,6-Trimethyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazin-5-one
CID 132470809

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one?
The IUPAC name of 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one (CID 135894585) is 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one.
What is the SMILES notation for 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one?
The canonical SMILES for 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one is CC1(C)ON=C(c2cccc(F)c2)NC1=O.
What is the InChIKey of 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one?
The InChIKey is TXQRTSQOYUHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c1-11(2)10(15)13-9(14-16-11)7-4-3-5-8(12)6-7/h3-6H,1-2H3,(H,13,14,15).
What are the key properties of 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one?
3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one has a molecular weight of 222.22 g/mol, XLogP of 1.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6,6-dimethyl-4H-1,2,4-oxadiazin-5-one is sourced from PubChem (CID 135894585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).