[4-acetamido-2-(trifluoromethyl)phenyl] acetate

C11H10F3NO3 — CID 91749672

IUPAC[4-acetamido-2-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Nc1ccc(OC(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-6(16)15-8-3-4-10(18-7(2)17)9(5-8)11(12,13)14/h3-5H,1-2H3,(H,15,16)
InChIKeyMCLKOUJVUAKQDM-UHFFFAOYSA-N
MW261.20 g/mol
LogP2.59
Rot. Bonds2

About [4-acetamido-2-(trifluoromethyl)phenyl] acetate

[4-acetamido-2-(trifluoromethyl)phenyl] acetate (PubChem CID 91749672) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is [4-acetamido-2-(trifluoromethyl)phenyl] acetate.

Molecular Properties

Compound Name[4-acetamido-2-(trifluoromethyl)phenyl] acetate
PubChem CID91749672
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name[4-acetamido-2-(trifluoromethyl)phenyl] acetate
SMILESCC(=O)Nc1ccc(OC(C)=O)c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-6(16)15-8-3-4-10(18-7(2)17)9(5-8)11(12,13)14/h3-5H,1-2H3,(H,15,16)
InChIKeyMCLKOUJVUAKQDM-UHFFFAOYSA-N
XLogP2.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-acetamido-2-(trifluoromethyl)phenyl] acetate?
The IUPAC name of [4-acetamido-2-(trifluoromethyl)phenyl] acetate (CID 91749672) is [4-acetamido-2-(trifluoromethyl)phenyl] acetate.
What is the SMILES notation for [4-acetamido-2-(trifluoromethyl)phenyl] acetate?
The canonical SMILES for [4-acetamido-2-(trifluoromethyl)phenyl] acetate is CC(=O)Nc1ccc(OC(C)=O)c(C(F)(F)F)c1.
What is the InChIKey of [4-acetamido-2-(trifluoromethyl)phenyl] acetate?
The InChIKey is MCLKOUJVUAKQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-6(16)15-8-3-4-10(18-7(2)17)9(5-8)11(12,13)14/h3-5H,1-2H3,(H,15,16).
What are the key properties of [4-acetamido-2-(trifluoromethyl)phenyl] acetate?
[4-acetamido-2-(trifluoromethyl)phenyl] acetate has a molecular weight of 261.20 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetamido-2-(trifluoromethyl)phenyl] acetate is sourced from PubChem (CID 91749672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).