4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

C11H9F3O2 — CID 550193

IUPAC4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKeyWRZMHTIRFOFFPY-UHFFFAOYSA-N
MW230.19 g/mol
LogP2.70
Rot. Bonds3

About 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione

4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione (PubChem CID 550193) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
PubChem CID550193
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Name4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)C(F)(F)F)cc1
InChIInChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3
InChIKeyWRZMHTIRFOFFPY-UHFFFAOYSA-N
XLogP2.70
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 52.70
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 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione?
The IUPAC name of 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione (CID 550193) is 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione.
What is the SMILES notation for 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione?
The canonical SMILES for 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione is Cc1ccc(C(=O)CC(=O)C(F)(F)F)cc1.
What is the InChIKey of 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione?
The InChIKey is WRZMHTIRFOFFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-7-2-4-8(5-3-7)9(15)6-10(16)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione?
4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione has a molecular weight of 230.19 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(4-methylphenyl)butane-1,3-dione is sourced from PubChem (CID 550193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).