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

C16H11F4N3O3 — CID 137463056

IUPAC5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(-c2ccc(C3=NNC(=O)OC3)cc2OC(F)(F)F)ccc1F
InChIInChI=1S/C16H11F4N3O3/c17-11-4-2-8(5-12(11)21)10-3-1-9(6-14(10)26-16(18,19)20)13-7-25-15(24)23-22-13/h1-6H,7,21H2,(H,23,24)
InChIKeyNNQKLHINZCYRDE-UHFFFAOYSA-N
MW369.27 g/mol
LogP3.42
Rot. Bonds3

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

5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463056) has the molecular formula C16H11F4N3O3 and a molecular weight of 369.27 g/mol. Its IUPAC name is 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463056
Molecular FormulaC16H11F4N3O3
Molecular Weight369.27 g/mol
Exact Mass369.07
IUPAC Name5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(-c2ccc(C3=NNC(=O)OC3)cc2OC(F)(F)F)ccc1F
InChIInChI=1S/C16H11F4N3O3/c17-11-4-2-8(5-12(11)21)10-3-1-9(6-14(10)26-16(18,19)20)13-7-25-15(24)23-22-13/h1-6H,7,21H2,(H,23,24)
InChIKeyNNQKLHINZCYRDE-UHFFFAOYSA-N
XLogP3.42
TPSA85.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463056) is 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Nc1cc(-c2ccc(C3=NNC(=O)OC3)cc2OC(F)(F)F)ccc1F.
What is the InChIKey of 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is NNQKLHINZCYRDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F4N3O3/c17-11-4-2-8(5-12(11)21)10-3-1-9(6-14(10)26-16(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-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 369.27 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-amino-4-fluorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).