1,1,1-Trifluoro-3-methylideneheptane-2,4-dione

C8H9F3O2 — CID 89519424

IUPAC1,1,1-trifluoro-3-methylideneheptane-2,4-dione
SMILESCCCC(=O)C(=C)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-4-6(12)5(2)7(13)8(9,10)11/h2-4H2,1H3
InChIKeyYSDUWMYSPIRITN-UHFFFAOYSA-N
MW194.15 g/mol
LogP2.40
Rot. Bonds4

About 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione

1,1,1-Trifluoro-3-methylideneheptane-2,4-dione (PubChem CID 89519424) has the molecular formula C8H9F3O2 and a molecular weight of 194.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methylideneheptane-2,4-dione.

Molecular Properties

Compound Name1,1,1-Trifluoro-3-methylideneheptane-2,4-dione
PubChem CID89519424
Molecular FormulaC8H9F3O2
Molecular Weight194.15 g/mol
Exact Mass194.06
IUPAC Name1,1,1-trifluoro-3-methylideneheptane-2,4-dione
SMILESCCCC(=O)C(=C)C(=O)C(F)(F)F
InChIInChI=1S/C8H9F3O2/c1-3-4-6(12)5(2)7(13)8(9,10)11/h2-4H2,1H3
InChIKeyYSDUWMYSPIRITN-UHFFFAOYSA-N
XLogP2.40
TPSA34.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity240

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.15
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 1,1,1-Trifluoro-3-methylideneheptane-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 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione?
The IUPAC name of 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione (CID 89519424) is 1,1,1-trifluoro-3-methylideneheptane-2,4-dione.
What is the SMILES notation for 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione?
The canonical SMILES for 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione is CCCC(=O)C(=C)C(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione?
The InChIKey is YSDUWMYSPIRITN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O2/c1-3-4-6(12)5(2)7(13)8(9,10)11/h2-4H2,1H3.
What are the key properties of 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione?
1,1,1-Trifluoro-3-methylideneheptane-2,4-dione has a molecular weight of 194.15 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-Trifluoro-3-methylideneheptane-2,4-dione is sourced from PubChem (CID 89519424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).