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

C16H11F4N3O2 — CID 137462981

IUPAC5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)c1F
InChIInChI=1S/C16H11F4N3O2/c17-14-10(2-1-3-12(14)21)9-5-4-8(6-11(9)16(18,19)20)13-7-25-15(24)23-22-13/h1-6H,7,21H2,(H,23,24)
InChIKeyORYYWAHYOSMYHA-UHFFFAOYSA-N
MW353.28 g/mol
LogP3.54
Rot. Bonds2

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

5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462981) has the molecular formula C16H11F4N3O2 and a molecular weight of 353.28 g/mol. Its IUPAC name is 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462981
Molecular FormulaC16H11F4N3O2
Molecular Weight353.28 g/mol
Exact Mass353.08
IUPAC Name5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)c1F
InChIInChI=1S/C16H11F4N3O2/c17-14-10(2-1-3-12(14)21)9-5-4-8(6-11(9)16(18,19)20)13-7-25-15(24)23-22-13/h1-6H,7,21H2,(H,23,24)
InChIKeyORYYWAHYOSMYHA-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462981) is 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Nc1cccc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)c1F.
What is the InChIKey of 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is ORYYWAHYOSMYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O2/c17-14-10(2-1-3-12(14)21)9-5-4-8(6-11(9)16(18,19)20)13-7-25-15(24)23-22-13/h1-6H,7,21H2,(H,23,24).
What are the key properties of 5-[4-(3-amino-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-amino-2-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-2-fluorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).