ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate

C16H20F3NO3 — CID 58483479

IUPACethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-5-23-13(21)11-8-10(6-7-12(11)16(17,18)19)9-20-14(22)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,20,22)
InChIKeyUGBXTAWCDHGQPM-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.54
Rot. Bonds4

About ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate

ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate (PubChem CID 58483479) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate
PubChem CID58483479
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nameethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(CNC(=O)C(C)(C)C)ccc1C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-5-23-13(21)11-8-10(6-7-12(11)16(17,18)19)9-20-14(22)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,20,22)
InChIKeyUGBXTAWCDHGQPM-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(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

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate (CID 58483479) is ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate is CCOC(=O)c1cc(CNC(=O)C(C)(C)C)ccc1C(F)(F)F.
What is the InChIKey of ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate?
The InChIKey is UGBXTAWCDHGQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-5-23-13(21)11-8-10(6-7-12(11)16(17,18)19)9-20-14(22)15(2,3)4/h6-8H,5,9H2,1-4H3,(H,20,22).
What are the key properties of ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate?
ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate has a molecular weight of 331.33 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,2-dimethylpropanoylamino)methyl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 58483479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).