1-cyclopentylethyl 2,2,2-trichloroacetate

C9H13Cl3O2 — CID 566281

IUPAC1-cyclopentylethyl 2,2,2-trichloroacetate
SMILESCC(OC(=O)C(Cl)(Cl)Cl)C1CCCC1
InChIInChI=1S/C9H13Cl3O2/c1-6(7-4-2-3-5-7)14-8(13)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyQSSDULNXPFMCCT-UHFFFAOYSA-N
MW259.56 g/mol
LogP3.48
Rot. Bonds2

About 1-cyclopentylethyl 2,2,2-trichloroacetate

1-cyclopentylethyl 2,2,2-trichloroacetate (PubChem CID 566281) has the molecular formula C9H13Cl3O2 and a molecular weight of 259.56 g/mol. Its IUPAC name is 1-cyclopentylethyl 2,2,2-trichloroacetate.

Molecular Properties

Compound Name1-cyclopentylethyl 2,2,2-trichloroacetate
PubChem CID566281
Molecular FormulaC9H13Cl3O2
Molecular Weight259.56 g/mol
Exact Mass258.00
IUPAC Name1-cyclopentylethyl 2,2,2-trichloroacetate
SMILESCC(OC(=O)C(Cl)(Cl)Cl)C1CCCC1
InChIInChI=1S/C9H13Cl3O2/c1-6(7-4-2-3-5-7)14-8(13)9(10,11)12/h6-7H,2-5H2,1H3
InChIKeyQSSDULNXPFMCCT-UHFFFAOYSA-N
XLogP3.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentylethyl 2,2,2-trichloroacetate?
The IUPAC name of 1-cyclopentylethyl 2,2,2-trichloroacetate (CID 566281) is 1-cyclopentylethyl 2,2,2-trichloroacetate.
What is the SMILES notation for 1-cyclopentylethyl 2,2,2-trichloroacetate?
The canonical SMILES for 1-cyclopentylethyl 2,2,2-trichloroacetate is CC(OC(=O)C(Cl)(Cl)Cl)C1CCCC1.
What is the InChIKey of 1-cyclopentylethyl 2,2,2-trichloroacetate?
The InChIKey is QSSDULNXPFMCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O2/c1-6(7-4-2-3-5-7)14-8(13)9(10,11)12/h6-7H,2-5H2,1H3.
What are the key properties of 1-cyclopentylethyl 2,2,2-trichloroacetate?
1-cyclopentylethyl 2,2,2-trichloroacetate has a molecular weight of 259.56 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentylethyl 2,2,2-trichloroacetate is sourced from PubChem (CID 566281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).