3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione

C15H19F3O2 — CID 4989020

IUPAC3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione
SMILESCC(=O)C(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19F3O2/c1-8(19)12(13(20)15(16,17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-12H,2-7H2,1H3
InChIKeyDWKQHHQWLLPUBI-UHFFFAOYSA-N
MW288.31 g/mol
LogP3.54
Rot. Bonds3

About 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione

3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione (PubChem CID 4989020) has the molecular formula C15H19F3O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione.

Molecular Properties

Compound Name3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione
PubChem CID4989020
Molecular FormulaC15H19F3O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione
SMILESCC(=O)C(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C15H19F3O2/c1-8(19)12(13(20)15(16,17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-12H,2-7H2,1H3
InChIKeyDWKQHHQWLLPUBI-UHFFFAOYSA-N
XLogP3.54
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione?
The IUPAC name of 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione (CID 4989020) is 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione.
What is the SMILES notation for 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione?
The canonical SMILES for 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione is CC(=O)C(C(=O)C(F)(F)F)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione?
The InChIKey is DWKQHHQWLLPUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O2/c1-8(19)12(13(20)15(16,17)18)14-5-9-2-10(6-14)4-11(3-9)7-14/h9-12H,2-7H2,1H3.
What are the key properties of 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione?
3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione has a molecular weight of 288.31 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-adamantyl)-1,1,1-trifluoropentane-2,4-dione is sourced from PubChem (CID 4989020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).