1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one

C17H25F3O — CID 114976593

IUPAC1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one
SMILESCC12CC3CC(C)(C1)CC(CC(=O)CCC(F)(F)F)(C3)C2
InChIInChI=1S/C17H25F3O/c1-14-5-12-6-15(2,9-14)11-16(7-12,10-14)8-13(21)3-4-17(18,19)20/h12H,3-11H2,1-2H3
InChIKeyUYKZDLMLBXZUKZ-UHFFFAOYSA-N
MW302.38 g/mol
LogP5.28
Rot. Bonds4

About 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one

1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one (PubChem CID 114976593) has the molecular formula C17H25F3O and a molecular weight of 302.38 g/mol. Its IUPAC name is 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one
PubChem CID114976593
Molecular FormulaC17H25F3O
Molecular Weight302.38 g/mol
Exact Mass302.19
IUPAC Name1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one
SMILESCC12CC3CC(C)(C1)CC(CC(=O)CCC(F)(F)F)(C3)C2
InChIInChI=1S/C17H25F3O/c1-14-5-12-6-15(2,9-14)11-16(7-12,10-14)8-13(21)3-4-17(18,19)20/h12H,3-11H2,1-2H3
InChIKeyUYKZDLMLBXZUKZ-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.38
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one?
The IUPAC name of 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one (CID 114976593) is 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one.
What is the SMILES notation for 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one?
The canonical SMILES for 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one is CC12CC3CC(C)(C1)CC(CC(=O)CCC(F)(F)F)(C3)C2.
What is the InChIKey of 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one?
The InChIKey is UYKZDLMLBXZUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O/c1-14-5-12-6-15(2,9-14)11-16(7-12,10-14)8-13(21)3-4-17(18,19)20/h12H,3-11H2,1-2H3.
What are the key properties of 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one?
1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one has a molecular weight of 302.38 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-1-adamantyl)-5,5,5-trifluoropentan-2-one is sourced from PubChem (CID 114976593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).