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

C16H8F6N2O2 — CID 137462910

IUPAC5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cc(F)c(F)c(F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H8F6N2O2/c17-11-4-8(5-12(18)14(11)19)9-2-1-7(3-10(9)16(20,21)22)13-6-26-15(25)24-23-13/h1-5H,6H2,(H,24,25)
InChIKeyJFMCGGKNFAUHRJ-UHFFFAOYSA-N
MW374.24 g/mol
LogP4.23
Rot. Bonds2

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

5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462910) has the molecular formula C16H8F6N2O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462910
Molecular FormulaC16H8F6N2O2
Molecular Weight374.24 g/mol
Exact Mass374.05
IUPAC Name5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3cc(F)c(F)c(F)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H8F6N2O2/c17-11-4-8(5-12(18)14(11)19)9-2-1-7(3-10(9)16(20,21)22)13-6-26-15(25)24-23-13/h1-5H,6H2,(H,24,25)
InChIKeyJFMCGGKNFAUHRJ-UHFFFAOYSA-N
XLogP4.23
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462910) is 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3cc(F)c(F)c(F)c3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is JFMCGGKNFAUHRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F6N2O2/c17-11-4-8(5-12(18)14(11)19)9-2-1-7(3-10(9)16(20,21)22)13-6-26-15(25)24-23-13/h1-5H,6H2,(H,24,25).
What are the key properties of 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 374.24 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).