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

C16H10ClF3N2O3 — CID 137463013

IUPAC5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(Cl)cc3)c(OC(F)(F)F)c2)CO1
InChIInChI=1S/C16H10ClF3N2O3/c17-11-4-1-9(2-5-11)12-6-3-10(7-14(12)25-16(18,19)20)13-8-24-15(23)22-21-13/h1-7H,8H2,(H,22,23)
InChIKeyXAMCENTTYLLRGJ-UHFFFAOYSA-N
MW370.71 g/mol
LogP4.35
Rot. Bonds3

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

5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463013) has the molecular formula C16H10ClF3N2O3 and a molecular weight of 370.71 g/mol. Its IUPAC name is 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463013
Molecular FormulaC16H10ClF3N2O3
Molecular Weight370.71 g/mol
Exact Mass370.03
IUPAC Name5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(Cl)cc3)c(OC(F)(F)F)c2)CO1
InChIInChI=1S/C16H10ClF3N2O3/c17-11-4-1-9(2-5-11)12-6-3-10(7-14(12)25-16(18,19)20)13-8-24-15(23)22-21-13/h1-7H,8H2,(H,22,23)
InChIKeyXAMCENTTYLLRGJ-UHFFFAOYSA-N
XLogP4.35
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.71
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463013) is 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(Cl)cc3)c(OC(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is XAMCENTTYLLRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClF3N2O3/c17-11-4-1-9(2-5-11)12-6-3-10(7-14(12)25-16(18,19)20)13-8-24-15(23)22-21-13/h1-7H,8H2,(H,22,23).
What are the key properties of 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 370.71 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-chlorophenyl)-3-(trifluoromethoxy)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).