3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid

C12H10F3NO4 — CID 61351151

IUPAC3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N2CCCOC2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)8-4-7(10(17)18)5-9(6-8)16-2-1-3-20-11(16)19/h4-6H,1-3H2,(H,17,18)
InChIKeyFIIFGDDVSWYNAS-UHFFFAOYSA-N
MW289.21 g/mol
LogP2.75
Rot. Bonds2

About 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid

3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid (PubChem CID 61351151) has the molecular formula C12H10F3NO4 and a molecular weight of 289.21 g/mol. Its IUPAC name is 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
PubChem CID61351151
Molecular FormulaC12H10F3NO4
Molecular Weight289.21 g/mol
Exact Mass289.06
IUPAC Name3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid
SMILESO=C(O)c1cc(N2CCCOC2=O)cc(C(F)(F)F)c1
InChIInChI=1S/C12H10F3NO4/c13-12(14,15)8-4-7(10(17)18)5-9(6-8)16-2-1-3-20-11(16)19/h4-6H,1-3H2,(H,17,18)
InChIKeyFIIFGDDVSWYNAS-UHFFFAOYSA-N
XLogP2.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid (CID 61351151) is 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid is O=C(O)c1cc(N2CCCOC2=O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid?
The InChIKey is FIIFGDDVSWYNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO4/c13-12(14,15)8-4-7(10(17)18)5-9(6-8)16-2-1-3-20-11(16)19/h4-6H,1-3H2,(H,17,18).
What are the key properties of 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid?
3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid has a molecular weight of 289.21 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-1,3-oxazinan-3-yl)-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 61351151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).