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

C13H13F3N2O3 — CID 137463003

IUPAC5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)(O)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-12(2,20)8-4-3-7(5-9(8)13(14,15)16)10-6-21-11(19)18-17-10/h3-5,20H,6H2,1-2H3,(H,18,19)
InChIKeyRMVANUYVMJRYEJ-UHFFFAOYSA-N
MW302.25 g/mol
LogP2.38
Rot. Bonds2

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

5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463003) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463003
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC Name5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESCC(C)(O)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O3/c1-12(2,20)8-4-3-7(5-9(8)13(14,15)16)10-6-21-11(19)18-17-10/h3-5,20H,6H2,1-2H3,(H,18,19)
InChIKeyRMVANUYVMJRYEJ-UHFFFAOYSA-N
XLogP2.38
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463003) is 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is CC(C)(O)c1ccc(C2=NNC(=O)OC2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is RMVANUYVMJRYEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-12(2,20)8-4-3-7(5-9(8)13(14,15)16)10-6-21-11(19)18-17-10/h3-5,20H,6H2,1-2H3,(H,18,19).
What are the key properties of 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one?
5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 302.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-hydroxypropan-2-yl)-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).