2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone

C18H20F2O — CID 115736615

IUPAC2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1cc(F)cc(F)c1
InChIInChI=1S/C18H20F2O/c19-15-4-14(5-16(20)6-15)17(21)10-18-7-11-1-12(8-18)3-13(2-11)9-18/h4-6,11-13H,1-3,7-10H2
InChIKeyGZEUNCVFBBOKIH-UHFFFAOYSA-N
MW290.35 g/mol
LogP4.75
Rot. Bonds3

About 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone

2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone (PubChem CID 115736615) has the molecular formula C18H20F2O and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone
PubChem CID115736615
Molecular FormulaC18H20F2O
Molecular Weight290.35 g/mol
Exact Mass290.15
IUPAC Name2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)c1cc(F)cc(F)c1
InChIInChI=1S/C18H20F2O/c19-15-4-14(5-16(20)6-15)17(21)10-18-7-11-1-12(8-18)3-13(2-11)9-18/h4-6,11-13H,1-3,7-10H2
InChIKeyGZEUNCVFBBOKIH-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1-adamantyl)-1-(5-fluoro-3-pyridinyl)ethanone
CID 114963576
2-(1-adamantyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 79987615
2-(1-adamantyl)-1-(3-fluoro-4-methylphenyl)ethanone
CID 103805242
2-(1-adamantyl)-1-(4-iodophenyl)ethanone
CID 79988152
N'-[2-(1-adamantyl)acetyl]-4-fluorobenzohydrazide
CID 7742285
N-[3-[2-(3-fluorophenyl)-2-oxoethyl]-1-adamantyl]pyrimidine-2-carboxamide
CID 58358596
4-[2-(1-adamantyl)acetyl]-N-[(2R)-3-methylbutan-2-yl]benzamide
CID 139145741
2-(1-adamantyl)-1-(3-bromo-5-methylthiophen-2-yl)ethanone
CID 79988666
N-[1-(1-adamantyl)ethyl]-3,5-difluorobenzamide
CID 3958773
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[2-(1-adamantyl)acetyl]amino]acetate
CID 7251646
2-(1-adamantyl)-N-(2,6-difluorophenyl)acetamide
CID 2741131
1-(1-adamantyl)propan-2-one;methane
CID 157057031

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone?
The IUPAC name of 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone (CID 115736615) is 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone.
What is the SMILES notation for 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone?
The canonical SMILES for 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone is O=C(CC12CC3CC(CC(C3)C1)C2)c1cc(F)cc(F)c1.
What is the InChIKey of 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone?
The InChIKey is GZEUNCVFBBOKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2O/c19-15-4-14(5-16(20)6-15)17(21)10-18-7-11-1-12(8-18)3-13(2-11)9-18/h4-6,11-13H,1-3,7-10H2.
What are the key properties of 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone?
2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone has a molecular weight of 290.35 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-1-(3,5-difluorophenyl)ethanone is sourced from PubChem (CID 115736615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).