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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Related Compounds

2,2,2-trifluoroethyl 2-(2-aminophenyl)acetate
CID 28689944
[1-(2-amino-4-methylphenyl)-2-methylpropan-2-yl] carbamate
CID 151911054
2,2,2-trifluoroethyl N-[(2,4-dimethylphenyl)methyl]-N-methylcarbamate
CID 65168937
2-(chloromethyl)-5-methylaniline
CID 91883475
2,2,2-trifluoroethoxymethyl 2-amino-5-methylbenzoate
CID 106705783
2-[(2-amino-4-methylphenyl)methoxymethyl]-5-methylaniline
CID 141256981
4-methyl-2-(2,2,2-trifluoroethoxymethylsulfonyl)aniline
CID 106706719
methyl 2-(2-amino-4-fluorophenyl)acetate
CID 54072159
2,2,2-trifluoroethyl 2-methylprop-2-enoate;1,4-xylene
CID 67852922
acetyloxymethyl 2-(2-fluoro-4-methylphenyl)acetate
CID 58883436
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methoxymethyl]-5-methylaniline
CID 155581546
butyl 2-(2-amino-5-methylphenyl)acetate
CID 99991630

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).