(2-cyclopentylphenyl) 2,2,2-trifluoroacetate

C13H13F3O2 — CID 68775320

IUPAC(2-cyclopentylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccccc1C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c14-13(15,16)12(17)18-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2
InChIKeyOJOYYPMVPLIUHP-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.81
Rot. Bonds2

About (2-cyclopentylphenyl) 2,2,2-trifluoroacetate

(2-cyclopentylphenyl) 2,2,2-trifluoroacetate (PubChem CID 68775320) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is (2-cyclopentylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2-cyclopentylphenyl) 2,2,2-trifluoroacetate
PubChem CID68775320
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name(2-cyclopentylphenyl) 2,2,2-trifluoroacetate
SMILESO=C(Oc1ccccc1C1CCCC1)C(F)(F)F
InChIInChI=1S/C13H13F3O2/c14-13(15,16)12(17)18-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2
InChIKeyOJOYYPMVPLIUHP-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (2-cyclopentylphenyl) 2,2,2-trifluoroacetate (CID 68775320) is (2-cyclopentylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (2-cyclopentylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (2-cyclopentylphenyl) 2,2,2-trifluoroacetate is O=C(Oc1ccccc1C1CCCC1)C(F)(F)F.
What is the InChIKey of (2-cyclopentylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is OJOYYPMVPLIUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c14-13(15,16)12(17)18-11-8-4-3-7-10(11)9-5-1-2-6-9/h3-4,7-9H,1-2,5-6H2.
What are the key properties of (2-cyclopentylphenyl) 2,2,2-trifluoroacetate?
(2-cyclopentylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 258.24 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 68775320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).