ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate

C15H18F4N2O3 — CID 3697926

IUPACethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate
SMILESCCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C15H18F4N2O3/c1-3-24-13(23)14(15(17,18)19,21-10(2)22)20-9-8-11-6-4-5-7-12(11)16/h4-7,20H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyGOMVVNFFLAEYBO-UHFFFAOYSA-N
MW350.31 g/mol
LogP1.92
Rot. Bonds7

About ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate

ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate (PubChem CID 3697926) has the molecular formula C15H18F4N2O3 and a molecular weight of 350.31 g/mol. Its IUPAC name is ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate.

Molecular Properties

Compound Nameethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate
PubChem CID3697926
Molecular FormulaC15H18F4N2O3
Molecular Weight350.31 g/mol
Exact Mass350.13
IUPAC Nameethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate
SMILESCCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F
InChIInChI=1S/C15H18F4N2O3/c1-3-24-13(23)14(15(17,18)19,21-10(2)22)20-9-8-11-6-4-5-7-12(11)16/h4-7,20H,3,8-9H2,1-2H3,(H,21,22)
InChIKeyGOMVVNFFLAEYBO-UHFFFAOYSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(acetylamino)-2-(3,4-dihydroisoquinolin-2(1H)-yl)-3,3,3-trifluoropropanoate
CID 658739
2-(3,4-Dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoro-2-propionylamino-propionic acid ethyl ester
CID 3590464
ethyl 3,3,3-trifluoro-2-[(2-phenylethyl)amino]-N-propanoylalaninate
CID 4304978
(S)-methyl 2-(3-(2-fluorobenzyl)ureido)propanoate
CID 5389876
Ethyl 2-acetamido-3,3,3-trifluoro-2-(phenethylamino)propanoate
CID 2817882
Propanoic acid, 3,3,3-trifluoro-2-[[2-(2-fluorophenyl)ethyl]amino]-2-[(1-oxopropyl)amino]-, ethyl ester
CID 3663845
Ethyl (1,1,1,3,3,3-hexafluoro-2-(phenethylamino)propan-2-yl)carbamate
CID 1898034
Ethyl 2-(allylamino)-2-benzamido-3,3,3-trifluoropropanoate
CID 667373
3,3,3-Trifluoro-2-[2-(4-fluoro-phenyl)-ethylamino]-2-propionylamino-propionic acid ethyl ester
CID 3851189
(S)-methyl 2-(3-(4-fluorobenzyl)ureido)propanoate
CID 5389764
(S)-2-[3-(1-Methyl-3-phenyl-propyl)-ureido]-propionic acid methyl ester
CID 9551838
Acetic acid, (alpha-methyl-m-trifluoromethylphenethylamino)-, ethyl ester
CID 34602

Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate?
The IUPAC name of ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate (CID 3697926) is ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate.
What is the SMILES notation for ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate?
The canonical SMILES for ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate is CCOC(=O)C(NCCc1ccccc1F)(NC(C)=O)C(F)(F)F.
What is the InChIKey of ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate?
The InChIKey is GOMVVNFFLAEYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O3/c1-3-24-13(23)14(15(17,18)19,21-10(2)22)20-9-8-11-6-4-5-7-12(11)16/h4-7,20H,3,8-9H2,1-2H3,(H,21,22).
What are the key properties of ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate?
ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate has a molecular weight of 350.31 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-3,3,3-trifluoro-2-[2-(2-fluorophenyl)ethylamino]propanoate is sourced from PubChem (CID 3697926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).