2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one

C18H23F3O2 — CID 12021697

IUPAC2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1CCCCC1(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F3O2/c19-18(20,21)15(23)17(4-2-1-3-14(17)22)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2
InChIKeyCQAGYJRUXBRNDO-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.46
Rot. Bonds2

About 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one

2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one (PubChem CID 12021697) has the molecular formula C18H23F3O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one.

Molecular Properties

Compound Name2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
PubChem CID12021697
Molecular FormulaC18H23F3O2
Molecular Weight328.37 g/mol
Exact Mass328.17
IUPAC Name2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one
SMILESO=C1CCCCC1(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H23F3O2/c19-18(20,21)15(23)17(4-2-1-3-14(17)22)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2
InChIKeyCQAGYJRUXBRNDO-UHFFFAOYSA-N
XLogP4.46
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The IUPAC name of 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one (CID 12021697) is 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one.
What is the SMILES notation for 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The canonical SMILES for 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one is O=C1CCCCC1(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
The InChIKey is CQAGYJRUXBRNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3O2/c19-18(20,21)15(23)17(4-2-1-3-14(17)22)16-8-11-5-12(9-16)7-13(6-11)10-16/h11-13H,1-10H2.
What are the key properties of 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one?
2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one has a molecular weight of 328.37 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-2-(2,2,2-trifluoroacetyl)cyclohexan-1-one is sourced from PubChem (CID 12021697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).