2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid

C13H11F3O3 — CID 103301548

IUPAC2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H11F3O3/c14-9-5-11(16)10(15)4-8(9)12(17)6-2-1-3-7(6)13(18)19/h4-7H,1-3H2,(H,18,19)
InChIKeyCIEWAYDXLLIUQL-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.79
Rot. Bonds3

About 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid

2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid (PubChem CID 103301548) has the molecular formula C13H11F3O3 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid
PubChem CID103301548
Molecular FormulaC13H11F3O3
Molecular Weight272.22 g/mol
Exact Mass272.07
IUPAC Name2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCCC1C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C13H11F3O3/c14-9-5-11(16)10(15)4-8(9)12(17)6-2-1-3-7(6)13(18)19/h4-7H,1-3H2,(H,18,19)
InChIKeyCIEWAYDXLLIUQL-UHFFFAOYSA-N
XLogP2.79
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid (CID 103301548) is 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid is O=C(O)C1CCCC1C(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid?
The InChIKey is CIEWAYDXLLIUQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3O3/c14-9-5-11(16)10(15)4-8(9)12(17)6-2-1-3-7(6)13(18)19/h4-7H,1-3H2,(H,18,19).
What are the key properties of 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid?
2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid has a molecular weight of 272.22 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4,5-trifluorobenzoyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 103301548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).