(2,2,2-trifluoroacetyl) cyclopentanecarboxylate

C8H9F3O3 — CID 57196648

IUPAC(2,2,2-trifluoroacetyl) cyclopentanecarboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C8H9F3O3/c9-8(10,11)7(13)14-6(12)5-3-1-2-4-5/h5H,1-4H2
InChIKeyQANBUFINLNGANM-UHFFFAOYSA-N
MW210.15 g/mol
LogP1.81
Rot. Bonds1

About (2,2,2-trifluoroacetyl) cyclopentanecarboxylate

(2,2,2-trifluoroacetyl) cyclopentanecarboxylate (PubChem CID 57196648) has the molecular formula C8H9F3O3 and a molecular weight of 210.15 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) cyclopentanecarboxylate
PubChem CID57196648
Molecular FormulaC8H9F3O3
Molecular Weight210.15 g/mol
Exact Mass210.05
IUPAC Name(2,2,2-trifluoroacetyl) cyclopentanecarboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1CCCC1
InChIInChI=1S/C8H9F3O3/c9-8(10,11)7(13)14-6(12)5-3-1-2-4-5/h5H,1-4H2
InChIKeyQANBUFINLNGANM-UHFFFAOYSA-N
XLogP1.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2,2,2-trifluoroacetyl) cyclopentanecarboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) cyclopentanecarboxylate (CID 57196648) is (2,2,2-trifluoroacetyl) cyclopentanecarboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) cyclopentanecarboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) cyclopentanecarboxylate is O=C(OC(=O)C(F)(F)F)C1CCCC1.
What is the InChIKey of (2,2,2-trifluoroacetyl) cyclopentanecarboxylate?
The InChIKey is QANBUFINLNGANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3O3/c9-8(10,11)7(13)14-6(12)5-3-1-2-4-5/h5H,1-4H2.
What are the key properties of (2,2,2-trifluoroacetyl) cyclopentanecarboxylate?
(2,2,2-trifluoroacetyl) cyclopentanecarboxylate has a molecular weight of 210.15 g/mol, XLogP of 1.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) cyclopentanecarboxylate is sourced from PubChem (CID 57196648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).