2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

C21H25F2NO2 — CID 59337218

IUPAC2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2)N1CC(O)C1
InChIInChI=1S/C21H25F2NO2/c22-17-3-1-14(2-4-17)21(10-19(26)24-11-18(25)12-24)15-5-13-6-16(21)9-20(23,7-13)8-15/h1-4,13,15-16,18,25H,5-12H2
InChIKeyUGAALVJGAGISCH-UHFFFAOYSA-N
MW361.43 g/mol
LogP3.20
Rot. Bonds3

About 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone

2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (PubChem CID 59337218) has the molecular formula C21H25F2NO2 and a molecular weight of 361.43 g/mol. Its IUPAC name is 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
PubChem CID59337218
Molecular FormulaC21H25F2NO2
Molecular Weight361.43 g/mol
Exact Mass361.19
IUPAC Name2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2)N1CC(O)C1
InChIInChI=1S/C21H25F2NO2/c22-17-3-1-14(2-4-17)21(10-19(26)24-11-18(25)12-24)15-5-13-6-16(21)9-20(23,7-13)8-15/h1-4,13,15-16,18,25H,5-12H2
InChIKeyUGAALVJGAGISCH-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The IUPAC name of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone (CID 59337218) is 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone.
What is the SMILES notation for 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The canonical SMILES for 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is O=C(CC1(c2ccc(F)cc2)C2CC3CC1CC(F)(C3)C2)N1CC(O)C1.
What is the InChIKey of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
The InChIKey is UGAALVJGAGISCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO2/c22-17-3-1-14(2-4-17)21(10-19(26)24-11-18(25)12-24)15-5-13-6-16(21)9-20(23,7-13)8-15/h1-4,13,15-16,18,25H,5-12H2.
What are the key properties of 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone?
2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone has a molecular weight of 361.43 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone is sourced from PubChem (CID 59337218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).