1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone

C16H14F4N2O2 — CID 22012075

IUPAC1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H14F4N2O2/c1-8(23)11-12(16(18,19)20)13(9-4-2-6-21-15(9)17)22-7-3-5-10(24)14(11)22/h2,4,6,10,24H,3,5,7H2,1H3
InChIKeyPBJVWKRPDLQUFS-UHFFFAOYSA-N
MW342.29 g/mol
LogP3.74
Rot. Bonds2

About 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone

1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone (PubChem CID 22012075) has the molecular formula C16H14F4N2O2 and a molecular weight of 342.29 g/mol. Its IUPAC name is 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
PubChem CID22012075
Molecular FormulaC16H14F4N2O2
Molecular Weight342.29 g/mol
Exact Mass342.10
IUPAC Name1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone
SMILESCC(=O)c1c(C(F)(F)F)c(-c2cccnc2F)n2c1C(O)CCC2
InChIInChI=1S/C16H14F4N2O2/c1-8(23)11-12(16(18,19)20)13(9-4-2-6-21-15(9)17)22-7-3-5-10(24)14(11)22/h2,4,6,10,24H,3,5,7H2,1H3
InChIKeyPBJVWKRPDLQUFS-UHFFFAOYSA-N
XLogP3.74
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The IUPAC name of 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone (CID 22012075) is 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The canonical SMILES for 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone is CC(=O)c1c(C(F)(F)F)c(-c2cccnc2F)n2c1C(O)CCC2.
What is the InChIKey of 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
The InChIKey is PBJVWKRPDLQUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F4N2O2/c1-8(23)11-12(16(18,19)20)13(9-4-2-6-21-15(9)17)22-7-3-5-10(24)14(11)22/h2,4,6,10,24H,3,5,7H2,1H3.
What are the key properties of 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone?
1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone has a molecular weight of 342.29 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-3-pyridinyl)-8-hydroxy-2-(trifluoromethyl)-5,6,7,8-tetrahydroindolizin-1-yl]ethanone is sourced from PubChem (CID 22012075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).