5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

C15H12F3NO3 — CID 135152079

IUPAC5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)occ1O
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)11-2-1-9-5-19(6-10(9)3-11)7-12-4-13(20)14(21)8-22-12/h1-4,8,21H,5-7H2
InChIKeyLOLBUPMVPJHHHE-UHFFFAOYSA-N
MW311.26 g/mol
LogP2.88
Rot. Bonds2

About 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one

5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (PubChem CID 135152079) has the molecular formula C15H12F3NO3 and a molecular weight of 311.26 g/mol. Its IUPAC name is 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
PubChem CID135152079
Molecular FormulaC15H12F3NO3
Molecular Weight311.26 g/mol
Exact Mass311.08
IUPAC Name5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one
SMILESO=c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)occ1O
InChIInChI=1S/C15H12F3NO3/c16-15(17,18)11-2-1-9-5-19(6-10(9)3-11)7-12-4-13(20)14(21)8-22-12/h1-4,8,21H,5-7H2
InChIKeyLOLBUPMVPJHHHE-UHFFFAOYSA-N
XLogP2.88
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one (CID 135152079) is 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is O=c1cc(CN2Cc3ccc(C(F)(F)F)cc3C2)occ1O.
What is the InChIKey of 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
The InChIKey is LOLBUPMVPJHHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO3/c16-15(17,18)11-2-1-9-5-19(6-10(9)3-11)7-12-4-13(20)14(21)8-22-12/h1-4,8,21H,5-7H2.
What are the key properties of 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one?
5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one has a molecular weight of 311.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methyl]pyran-4-one is sourced from PubChem (CID 135152079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).