4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione

C12H7F3O4 — CID 173480467

IUPAC4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione
SMILESO=C1C(=O)C(O)C(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C12H7F3O4/c13-12(14,15)6-4-2-1-3-5(6)7-8(16)10(18)11(19)9(7)17/h1-4,7-8,16H
InChIKeyZOSURMUGVFQBTL-UHFFFAOYSA-N
MW272.18 g/mol
LogP0.87
Rot. Bonds1

About 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione

4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione (PubChem CID 173480467) has the molecular formula C12H7F3O4 and a molecular weight of 272.18 g/mol. Its IUPAC name is 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione.

Molecular Properties

Compound Name4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione
PubChem CID173480467
Molecular FormulaC12H7F3O4
Molecular Weight272.18 g/mol
Exact Mass272.03
IUPAC Name4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione
SMILESO=C1C(=O)C(O)C(c2ccccc2C(F)(F)F)C1=O
InChIInChI=1S/C12H7F3O4/c13-12(14,15)6-4-2-1-3-5(6)7-8(16)10(18)11(19)9(7)17/h1-4,7-8,16H
InChIKeyZOSURMUGVFQBTL-UHFFFAOYSA-N
XLogP0.87
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.18
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione?
The IUPAC name of 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione (CID 173480467) is 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione.
What is the SMILES notation for 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione?
The canonical SMILES for 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione is O=C1C(=O)C(O)C(c2ccccc2C(F)(F)F)C1=O.
What is the InChIKey of 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione?
The InChIKey is ZOSURMUGVFQBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O4/c13-12(14,15)6-4-2-1-3-5(6)7-8(16)10(18)11(19)9(7)17/h1-4,7-8,16H.
What are the key properties of 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione?
4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione has a molecular weight of 272.18 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-[2-(trifluoromethyl)phenyl]cyclopentane-1,2,3-trione is sourced from PubChem (CID 173480467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).