2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

C13H14F3N3O3 — CID 155026024

IUPAC2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCC(O)CNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-7(20)5-17-10-3-2-8(4-9(10)13(14,15)16)12-19-18-11(21)6-22-12/h2-4,7,17,20H,5-6H2,1H3,(H,18,21)
InChIKeyOAPMRDJUAFENSV-UHFFFAOYSA-N
MW317.27 g/mol
LogP1.31
Rot. Bonds4

About 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one

2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (PubChem CID 155026024) has the molecular formula C13H14F3N3O3 and a molecular weight of 317.27 g/mol. Its IUPAC name is 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.

Molecular Properties

Compound Name2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
PubChem CID155026024
Molecular FormulaC13H14F3N3O3
Molecular Weight317.27 g/mol
Exact Mass317.10
IUPAC Name2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
SMILESCC(O)CNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F
InChIInChI=1S/C13H14F3N3O3/c1-7(20)5-17-10-3-2-8(4-9(10)13(14,15)16)12-19-18-11(21)6-22-12/h2-4,7,17,20H,5-6H2,1H3,(H,18,21)
InChIKeyOAPMRDJUAFENSV-UHFFFAOYSA-N
XLogP1.31
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The IUPAC name of 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one (CID 155026024) is 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one.
What is the SMILES notation for 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The canonical SMILES for 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is CC(O)CNc1ccc(C2=NNC(=O)CO2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
The InChIKey is OAPMRDJUAFENSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N3O3/c1-7(20)5-17-10-3-2-8(4-9(10)13(14,15)16)12-19-18-11(21)6-22-12/h2-4,7,17,20H,5-6H2,1H3,(H,18,21).
What are the key properties of 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one?
2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one has a molecular weight of 317.27 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxypropylamino)-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one is sourced from PubChem (CID 155026024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).