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

C16H11F4N3O2 — CID 137463005

IUPAC5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C16H11F4N3O2/c17-12-4-2-8(6-13(12)21)10-3-1-9(5-11(10)16(18,19)20)14-7-25-15(24)23-22-14/h1-6H,7,21H2,(H,23,24)
InChIKeyBTWQOFCROOJGFV-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.54
Rot. Bonds2

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

5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463005) has the molecular formula C16H11F4N3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463005
Molecular FormulaC16H11F4N3O2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Name5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)ccc1F
InChIInChI=1S/C16H11F4N3O2/c17-12-4-2-8(6-13(12)21)10-3-1-9(5-11(10)16(18,19)20)14-7-25-15(24)23-22-14/h1-6H,7,21H2,(H,23,24)
InChIKeyBTWQOFCROOJGFV-UHFFFAOYSA-N
XLogP3.54
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.28
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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

US11427553, Example 38
CID 137462670
US11427553, Example 103
CID 137462721
US11427553, Example 91
CID 137462733
US11427553, Example 58
CID 137462910
US11427553, Example 3
CID 137462948
US11427553, Example 176
CID 137462956
US11427553, Example 43
CID 137462981
US11427553, Example 55
CID 137462992
US11427553, Example 39
CID 137462993
US11427553, Example 41
CID 137463012
US11427553, Example 61
CID 137463022
US11427553, Example 138
CID 137463046

Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463005) is 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Nc1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)ccc1F.
What is the InChIKey of 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is BTWQOFCROOJGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O2/c17-12-4-2-8(6-13(12)21)10-3-1-9(5-11(10)16(18,19)20)14-7-25-15(24)23-22-14/h1-6H,7,21H2,(H,23,24).
What are the key properties of 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 353.28 g/mol, XLogP of 3.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).