2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid

C12H9F3O3 — CID 67633399

IUPAC2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CC(c2cc(F)c(F)c(F)c2)CC1=O
InChIInChI=1S/C12H9F3O3/c13-8-2-6(3-9(14)11(8)15)5-1-7(12(17)18)10(16)4-5/h2-3,5,7H,1,4H2,(H,17,18)
InChIKeyXDQBKNJELHXXAW-UHFFFAOYSA-N
MW258.19 g/mol
LogP2.25
Rot. Bonds2

About 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid

2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid (PubChem CID 67633399) has the molecular formula C12H9F3O3 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid
PubChem CID67633399
Molecular FormulaC12H9F3O3
Molecular Weight258.19 g/mol
Exact Mass258.05
IUPAC Name2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CC(c2cc(F)c(F)c(F)c2)CC1=O
InChIInChI=1S/C12H9F3O3/c13-8-2-6(3-9(14)11(8)15)5-1-7(12(17)18)10(16)4-5/h2-3,5,7H,1,4H2,(H,17,18)
InChIKeyXDQBKNJELHXXAW-UHFFFAOYSA-N
XLogP2.25
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(1R,5S)-3-(3,4,5-trifluorophenyl)bicyclo[3.1.0]hexane-6-carboxylic acid
CID 101361663
4-(3,4,5-trifluorophenyl)cyclohexane-1-carboxylic acid
CID 19746986
trans-(1R,2R)-2-(3,4,5-trifluorophenyl)cyclopropane-1-carboxylic acid
CID 95003995
2-(3,4,5-trifluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 140555388
tert-butyl (4S)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-1-carboxylate
CID 140728387
4-(3,4,5-trifluorophenyl)cyclohexane-1-carbaldehyde
CID 19039181
5-(3-fluorophenyl)-2-oxopiperidine-3-carboxylic acid
CID 165438358
potassium 5-cyclopropyl-1,2,3-trifluorobenzene
CID 167407813
(4S)-4-(3,4,5-trifluorophenyl)-1,3-oxazolidin-2-one
CID 171183886
(2S)-5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-2-carboxylic acid
CID 67774880
2-oxocyclohexane-1,4-dicarboxylic acid
CID 141265494
2-(3,4,5-trifluorobenzoyl)cyclohexane-1-carboxylic acid
CID 146004587

Frequently Asked Questions

What is the IUPAC name of 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid (CID 67633399) is 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid is O=C(O)C1CC(c2cc(F)c(F)c(F)c2)CC1=O.
What is the InChIKey of 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid?
The InChIKey is XDQBKNJELHXXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O3/c13-8-2-6(3-9(14)11(8)15)5-1-7(12(17)18)10(16)4-5/h2-3,5,7H,1,4H2,(H,17,18).
What are the key properties of 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid?
2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid has a molecular weight of 258.19 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-4-(3,4,5-trifluorophenyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 67633399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).