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

C16H11ClF3N3O2 — CID 137463012

IUPAC5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N3O2/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)
InChIKeyBXLHPCDHAJIGTG-UHFFFAOYSA-N
MW369.73 g/mol
LogP4.05
Rot. Bonds2

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

5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463012) has the molecular formula C16H11ClF3N3O2 and a molecular weight of 369.73 g/mol. Its IUPAC name is 5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463012
Molecular FormulaC16H11ClF3N3O2
Molecular Weight369.73 g/mol
Exact Mass369.05
IUPAC Name5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESNc1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)ccc1Cl
InChIInChI=1S/C16H11ClF3N3O2/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)
InChIKeyBXLHPCDHAJIGTG-UHFFFAOYSA-N
XLogP4.05
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.73
LogP ≤ 54.05
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-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463012) is 5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is Nc1cc(-c2ccc(C3=NNC(=O)OC3)cc2C(F)(F)F)ccc1Cl.
What is the InChIKey of 5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is BXLHPCDHAJIGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N3O2/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-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(3-amino-4-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 369.73 g/mol, XLogP of 4.05, 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-chlorophenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).