(3-ethylphenyl) 2,2,2-trifluoroacetate

C10H9F3O2 — CID 14345169

IUPAC(3-ethylphenyl) 2,2,2-trifluoroacetate
SMILESCCc1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-2-7-4-3-5-8(6-7)15-9(14)10(11,12)13/h3-6H,2H2,1H3
InChIKeySYFKLDCFOVATRI-UHFFFAOYSA-N
MW218.17 g/mol
LogP2.72
Rot. Bonds2

About (3-ethylphenyl) 2,2,2-trifluoroacetate

(3-ethylphenyl) 2,2,2-trifluoroacetate (PubChem CID 14345169) has the molecular formula C10H9F3O2 and a molecular weight of 218.17 g/mol. Its IUPAC name is (3-ethylphenyl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(3-ethylphenyl) 2,2,2-trifluoroacetate
PubChem CID14345169
Molecular FormulaC10H9F3O2
Molecular Weight218.17 g/mol
Exact Mass218.06
IUPAC Name(3-ethylphenyl) 2,2,2-trifluoroacetate
SMILESCCc1cccc(OC(=O)C(F)(F)F)c1
InChIInChI=1S/C10H9F3O2/c1-2-7-4-3-5-8(6-7)15-9(14)10(11,12)13/h3-6H,2H2,1H3
InChIKeySYFKLDCFOVATRI-UHFFFAOYSA-N
XLogP2.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.17
LogP ≤ 52.72
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 (3-ethylphenyl) 2,2,2-trifluoroacetate?
The IUPAC name of (3-ethylphenyl) 2,2,2-trifluoroacetate (CID 14345169) is (3-ethylphenyl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (3-ethylphenyl) 2,2,2-trifluoroacetate?
The canonical SMILES for (3-ethylphenyl) 2,2,2-trifluoroacetate is CCc1cccc(OC(=O)C(F)(F)F)c1.
What is the InChIKey of (3-ethylphenyl) 2,2,2-trifluoroacetate?
The InChIKey is SYFKLDCFOVATRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O2/c1-2-7-4-3-5-8(6-7)15-9(14)10(11,12)13/h3-6H,2H2,1H3.
What are the key properties of (3-ethylphenyl) 2,2,2-trifluoroacetate?
(3-ethylphenyl) 2,2,2-trifluoroacetate has a molecular weight of 218.17 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylphenyl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 14345169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).