5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

C13H11F3O2 — CID 599127

IUPAC5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2
InChIKeyHBUZHLJGLPSVNC-UHFFFAOYSA-N
MW256.22 g/mol
LogP3.11
Rot. Bonds1

About 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (PubChem CID 599127) has the molecular formula C13H11F3O2 and a molecular weight of 256.22 g/mol. Its IUPAC name is 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
PubChem CID599127
Molecular FormulaC13H11F3O2
Molecular Weight256.22 g/mol
Exact Mass256.07
IUPAC Name5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2
InChIKeyHBUZHLJGLPSVNC-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 53.11
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 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The IUPAC name of 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione (CID 599127) is 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione.
What is the SMILES notation for 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The canonical SMILES for 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
The InChIKey is HBUZHLJGLPSVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O2/c14-13(15,16)10-3-1-8(2-4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2.
What are the key properties of 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione?
5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione has a molecular weight of 256.22 g/mol, XLogP of 3.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(trifluoromethyl)phenyl]cyclohexane-1,3-dione is sourced from PubChem (CID 599127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).