2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate

C11H12F3NO2 — CID 99991426

IUPAC2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H12F3NO2/c1-7-2-3-8(9(15)4-7)5-10(16)17-6-11(12,13)14/h2-4H,5-6,15H2,1H3
InChIKeyJIKZASJCULOZEW-UHFFFAOYSA-N
MW247.22 g/mol
LogP2.23
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate

2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate (PubChem CID 99991426) has the molecular formula C11H12F3NO2 and a molecular weight of 247.22 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate
PubChem CID99991426
Molecular FormulaC11H12F3NO2
Molecular Weight247.22 g/mol
Exact Mass247.08
IUPAC Name2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate
SMILESCc1ccc(CC(=O)OCC(F)(F)F)c(N)c1
InChIInChI=1S/C11H12F3NO2/c1-7-2-3-8(9(15)4-7)5-10(16)17-6-11(12,13)14/h2-4H,5-6,15H2,1H3
InChIKeyJIKZASJCULOZEW-UHFFFAOYSA-N
XLogP2.23
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate (CID 99991426) is 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate is Cc1ccc(CC(=O)OCC(F)(F)F)c(N)c1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate?
The InChIKey is JIKZASJCULOZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO2/c1-7-2-3-8(9(15)4-7)5-10(16)17-6-11(12,13)14/h2-4H,5-6,15H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate?
2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate has a molecular weight of 247.22 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-(2-amino-4-methylphenyl)acetate is sourced from PubChem (CID 99991426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).