1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

C16H12F3NO3 — CID 17418002

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-2-4-15(22)20(8-12)9-13(21)10-1-3-14-11(7-10)5-6-23-14/h1-4,7-8H,5-6,9H2
InChIKeyPCRJEMSUHPFZAJ-UHFFFAOYSA-N
MW323.27 g/mol
LogP2.68
Rot. Bonds3

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 17418002) has the molecular formula C16H12F3NO3 and a molecular weight of 323.27 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID17418002
Molecular FormulaC16H12F3NO3
Molecular Weight323.27 g/mol
Exact Mass323.08
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESO=C(Cn1cc(C(F)(F)F)ccc1=O)c1ccc2c(c1)CCO2
InChIInChI=1S/C16H12F3NO3/c17-16(18,19)12-2-4-15(22)20(8-12)9-13(21)10-1-3-14-11(7-10)5-6-23-14/h1-4,7-8H,5-6,9H2
InChIKeyPCRJEMSUHPFZAJ-UHFFFAOYSA-N
XLogP2.68
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one (CID 17418002) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is O=C(Cn1cc(C(F)(F)F)ccc1=O)c1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is PCRJEMSUHPFZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO3/c17-16(18,19)12-2-4-15(22)20(8-12)9-13(21)10-1-3-14-11(7-10)5-6-23-14/h1-4,7-8H,5-6,9H2.
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 323.27 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 17418002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).