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

C16H11F3N2O3 — CID 137475437

IUPAC5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(O)cc3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)13-7-10(14-8-24-15(23)21-20-14)3-6-12(13)9-1-4-11(22)5-2-9/h1-7,22H,8H2,(H,21,23)
InChIKeyGCKJBGFNCNLISE-UHFFFAOYSA-N
MW336.27 g/mol
LogP3.52
Rot. Bonds2

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

5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137475437) has the molecular formula C16H11F3N2O3 and a molecular weight of 336.27 g/mol. Its IUPAC name is 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137475437
Molecular FormulaC16H11F3N2O3
Molecular Weight336.27 g/mol
Exact Mass336.07
IUPAC Name5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(O)cc3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H11F3N2O3/c17-16(18,19)13-7-10(14-8-24-15(23)21-20-14)3-6-12(13)9-1-4-11(22)5-2-9/h1-7,22H,8H2,(H,21,23)
InChIKeyGCKJBGFNCNLISE-UHFFFAOYSA-N
XLogP3.52
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137475437) is 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(O)cc3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is GCKJBGFNCNLISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3/c17-16(18,19)13-7-10(14-8-24-15(23)21-20-14)3-6-12(13)9-1-4-11(22)5-2-9/h1-7,22H,8H2,(H,21,23).
What are the key properties of 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 336.27 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137475437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).