(1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate

C11H10F3NO3 — CID 3284157

IUPAC(1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C11H10F3NO3/c1-6(9(15)16)18-10(17)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3,(H2,15,16)
InChIKeyUGLGPUOORWARAH-UHFFFAOYSA-N
MW261.20 g/mol
LogP1.74
Rot. Bonds3

About (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate

(1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate (PubChem CID 3284157) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate
PubChem CID3284157
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name(1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate
SMILESCC(OC(=O)c1cccc(C(F)(F)F)c1)C(N)=O
InChIInChI=1S/C11H10F3NO3/c1-6(9(15)16)18-10(17)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3,(H2,15,16)
InChIKeyUGLGPUOORWARAH-UHFFFAOYSA-N
XLogP1.74
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzoic acid, 3-(trifluoromethyl)-, ethyl ester
CID 144790
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-ethylbenzoate
CID 2445929
(1-Amino-1-oxopropan-2-yl) 2-(2-phenylethyl)benzoate
CID 3421461
(2-Amino-2-oxoethyl) 4-phenylbenzoate
CID 2097777
(2-Amino-2-oxoethyl) 4-(2-oxo-2-phenylacetyl)benzoate
CID 2458064
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,4-dimethylbenzoate
CID 2447904
(Aminocarbonyl)methyl benzoate
CID 5172949
Ethyl 4-fluoro-3-(trifluoromethyl)benzoate
CID 23077780
Benzoic acid, 2-fluoro-5-(trifluoromethyl)-, ethyl ester
CID 46311387
4-Fluoro-3-trifluoromethylbenzoic acid, propyl ester
CID 61708963
2-Fluoro-5-trifluoromethylbenzoic acid, propyl ester
CID 80041666
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3,5-dimethylbenzoate
CID 2445522

Frequently Asked Questions

What is the IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate?
The IUPAC name of (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate (CID 3284157) is (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate.
What is the SMILES notation for (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate?
The canonical SMILES for (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate is CC(OC(=O)c1cccc(C(F)(F)F)c1)C(N)=O.
What is the InChIKey of (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate?
The InChIKey is UGLGPUOORWARAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-6(9(15)16)18-10(17)7-3-2-4-8(5-7)11(12,13)14/h2-6H,1H3,(H2,15,16).
What are the key properties of (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate?
(1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate has a molecular weight of 261.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-amino-1-oxopropan-2-yl) 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 3284157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).