5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

C13H8F3N3O — CID 174796851

IUPAC5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)12-18-5-9(6-19-12)7-1-2-10-8(3-7)4-17-11(10)20/h1-3,5-6H,4H2,(H,17,20)
InChIKeyKNWLQQWLQHSFRK-UHFFFAOYSA-N
MW279.22 g/mol
LogP2.41
Rot. Bonds1

About 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one

5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (PubChem CID 174796851) has the molecular formula C13H8F3N3O and a molecular weight of 279.22 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
PubChem CID174796851
Molecular FormulaC13H8F3N3O
Molecular Weight279.22 g/mol
Exact Mass279.06
IUPAC Name5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C13H8F3N3O/c14-13(15,16)12-18-5-9(6-19-12)7-1-2-10-8(3-7)4-17-11(10)20/h1-3,5-6H,4H2,(H,17,20)
InChIKeyKNWLQQWLQHSFRK-UHFFFAOYSA-N
XLogP2.41
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.22
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one (CID 174796851) is 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2cc(-c3cnc(C(F)(F)F)nc3)ccc21.
What is the InChIKey of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is KNWLQQWLQHSFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F3N3O/c14-13(15,16)12-18-5-9(6-19-12)7-1-2-10-8(3-7)4-17-11(10)20/h1-3,5-6H,4H2,(H,17,20).
What are the key properties of 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one?
5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 279.22 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)pyrimidin-5-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 174796851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).