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

C16H10F4N2O3 — CID 137462708

IUPAC5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)c(O)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H10F4N2O3/c17-12-4-2-8(6-14(12)23)10-3-1-9(5-11(10)16(18,19)20)13-7-25-15(24)22-21-13/h1-6,23H,7H2,(H,22,24)
InChIKeyQYEIFDMKGKWJNH-UHFFFAOYSA-N
MW354.26 g/mol
LogP3.66
Rot. Bonds2

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

5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137462708) has the molecular formula C16H10F4N2O3 and a molecular weight of 354.26 g/mol. Its IUPAC name is 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137462708
Molecular FormulaC16H10F4N2O3
Molecular Weight354.26 g/mol
Exact Mass354.06
IUPAC Name5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESO=C1NN=C(c2ccc(-c3ccc(F)c(O)c3)c(C(F)(F)F)c2)CO1
InChIInChI=1S/C16H10F4N2O3/c17-12-4-2-8(6-14(12)23)10-3-1-9(5-11(10)16(18,19)20)13-7-25-15(24)22-21-13/h1-6,23H,7H2,(H,22,24)
InChIKeyQYEIFDMKGKWJNH-UHFFFAOYSA-N
XLogP3.66
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

Bay-2666605
CID 137465182
US11427553, Example 177
CID 137462657
US11427553, Example 180
CID 137462667
US11427553, Example 179
CID 137462688
US11427553, Example 171
CID 137462729
US11427553, Example 76
CID 137462731
US11427553, Example 105
CID 137462735
US11427553, Example 106
CID 137462743
US11427553, Example 168
CID 137462799
US11427553, Example 35
CID 137462826
US11427553, Example 192
CID 137462886
US11427553, Example 58
CID 137462910

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137462708) is 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is O=C1NN=C(c2ccc(-c3ccc(F)c(O)c3)c(C(F)(F)F)c2)CO1.
What is the InChIKey of 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is QYEIFDMKGKWJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F4N2O3/c17-12-4-2-8(6-14(12)23)10-3-1-9(5-11(10)16(18,19)20)13-7-25-15(24)22-21-13/h1-6,23H,7H2,(H,22,24).
What are the key properties of 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 354.26 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluoro-3-hydroxyphenyl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137462708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).