3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one

C22H26F2O3 — CID 71601649

IUPAC3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one
SMILESCOC(c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26F2O3/c1-13(25)17-3-5-18(6-4-17)19(27-2)22(23,24)20(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,19H,7-12H2,1-2H3
InChIKeySGTRIUAWIMXEQS-UHFFFAOYSA-N
MW376.44 g/mol
LogP5.00
Rot. Bonds6

About 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one

3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one (PubChem CID 71601649) has the molecular formula C22H26F2O3 and a molecular weight of 376.44 g/mol. Its IUPAC name is 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one.

Molecular Properties

Compound Name3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one
PubChem CID71601649
Molecular FormulaC22H26F2O3
Molecular Weight376.44 g/mol
Exact Mass376.19
IUPAC Name3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one
SMILESCOC(c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26F2O3/c1-13(25)17-3-5-18(6-4-17)19(27-2)22(23,24)20(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,19H,7-12H2,1-2H3
InChIKeySGTRIUAWIMXEQS-UHFFFAOYSA-N
XLogP5.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one?
The IUPAC name of 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one (CID 71601649) is 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one.
What is the SMILES notation for 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one?
The canonical SMILES for 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one is COC(c1ccc(C(C)=O)cc1)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one?
The InChIKey is SGTRIUAWIMXEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2O3/c1-13(25)17-3-5-18(6-4-17)19(27-2)22(23,24)20(26)21-10-14-7-15(11-21)9-16(8-14)12-21/h3-6,14-16,19H,7-12H2,1-2H3.
What are the key properties of 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one?
3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one has a molecular weight of 376.44 g/mol, XLogP of 5.00, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylphenyl)-1-(1-adamantyl)-2,2-difluoro-3-methoxypropan-1-one is sourced from PubChem (CID 71601649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).