1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone

C21H24F3NO — CID 24945566

IUPAC1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(F)(F)C1
InChIInChI=1S/C21H24F3NO/c22-18-3-1-15(2-4-18)21(10-19(26)25-11-20(23,24)12-25)16-6-13-5-14(8-16)9-17(21)7-13/h1-4,13-14,16-17H,5-12H2
InChIKeyFCHGTDVHYGWCGJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP4.39
Rot. Bonds3

About 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone

1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone (PubChem CID 24945566) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone.

Molecular Properties

Compound Name1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone
PubChem CID24945566
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC Name1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone
SMILESO=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(F)(F)C1
InChIInChI=1S/C21H24F3NO/c22-18-3-1-15(2-4-18)21(10-19(26)25-11-20(23,24)12-25)16-6-13-5-14(8-16)9-17(21)7-13/h1-4,13-14,16-17H,5-12H2
InChIKeyFCHGTDVHYGWCGJ-UHFFFAOYSA-N
XLogP4.39
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
The IUPAC name of 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone (CID 24945566) is 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone.
What is the SMILES notation for 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
The canonical SMILES for 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone is O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
The InChIKey is FCHGTDVHYGWCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO/c22-18-3-1-15(2-4-18)21(10-19(26)25-11-20(23,24)12-25)16-6-13-5-14(8-16)9-17(21)7-13/h1-4,13-14,16-17H,5-12H2.
What are the key properties of 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone?
1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone has a molecular weight of 363.42 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluoroazetidin-1-yl)-2-[2-(4-fluorophenyl)-2-adamantyl]ethanone is sourced from PubChem (CID 24945566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).