1-(1-adamantyl)-2,2,2-trifluoroethanone

C12H15F3O — CID 10933340

IUPAC1-(1-adamantyl)-2,2,2-trifluoroethanone
SMILESO=C(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H15F3O/c13-12(14,15)10(16)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyODNJVWWIVOKOSF-UHFFFAOYSA-N
MW232.24 g/mol
LogP3.33
Rot. Bonds1

About 1-(1-adamantyl)-2,2,2-trifluoroethanone

1-(1-adamantyl)-2,2,2-trifluoroethanone (PubChem CID 10933340) has the molecular formula C12H15F3O and a molecular weight of 232.24 g/mol. Its IUPAC name is 1-(1-adamantyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2,2,2-trifluoroethanone
PubChem CID10933340
Molecular FormulaC12H15F3O
Molecular Weight232.24 g/mol
Exact Mass232.11
IUPAC Name1-(1-adamantyl)-2,2,2-trifluoroethanone
SMILESO=C(C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H15F3O/c13-12(14,15)10(16)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2
InChIKeyODNJVWWIVOKOSF-UHFFFAOYSA-N
XLogP3.33
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Adamantanone
CID 64151
Methyl tricyclo(3.3.1.13,7)dec-1-yl ketone
CID 123126
1-(Adamantan-1-yl)propan-2-one
CID 3686351
5-Fluoroadamantan-2-one
CID 12653455
1-(1-Adamantyl)propan-1-one
CID 526924
Adamantane-1-carbonyl fluoride
CID 13401042
3-Adamantan-1-yl-butan-2-one
CID 6422908
3-(1-Adamantyl)-1,1,1,5,5,5-hexafluoropentane-2,4-dione
CID 5296151
1-(1-Adamantyl)-2,2-difluoroethanone
CID 11535851
1-(1-Adamantyl)-2,2-difluoro-2-iodoethanone
CID 56650168
1-(1-Adamantyl)-3,3,3-trifluoropropan-1-one
CID 102306649
n-Propyladamantyl ketone
CID 526929

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-adamantyl)-2,2,2-trifluoroethanone (CID 10933340) is 1-(1-adamantyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-adamantyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-adamantyl)-2,2,2-trifluoroethanone is O=C(C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2,2,2-trifluoroethanone?
The InChIKey is ODNJVWWIVOKOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O/c13-12(14,15)10(16)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2.
What are the key properties of 1-(1-adamantyl)-2,2,2-trifluoroethanone?
1-(1-adamantyl)-2,2,2-trifluoroethanone has a molecular weight of 232.24 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 10933340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).