ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate

C12H13BrF3NO2 — CID 113325973

IUPACethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)CCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO2/c1-2-19-11(18)5-6-17-10-4-3-8(7-9(10)13)12(14,15)16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyBJNJENVBMFTYAQ-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.83
Rot. Bonds5

About ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate

ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate (PubChem CID 113325973) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
PubChem CID113325973
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Nameethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)CCNc1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C12H13BrF3NO2/c1-2-19-11(18)5-6-17-10-4-3-8(7-9(10)13)12(14,15)16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyBJNJENVBMFTYAQ-UHFFFAOYSA-N
XLogP3.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
CID 60792217
ethyl 4-[2-fluoro-4-(trifluoromethyl)anilino]butanoate
CID 107303292
ethyl 3-(3,4-dibromoanilino)propanoate
CID 23052858
2-bromo-N-(3-methylbutyl)-4-(trifluoromethyl)aniline
CID 115511441
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
ethyl 4-(2-bromo-4-nitroanilino)butanoate
CID 64579336
2-bromo-N-(2-cyclopropylethyl)-4-(trifluoromethyl)aniline
CID 113325985
ethyl 3-(5-chloro-2-fluoroanilino)propanoate
CID 43438452
N-[2-bromo-4-(trifluoromethyl)phenyl]-N',N'-dimethylpropane-1,3-diamine
CID 115511456
ethyl 2-[2-carbamothioyl-4-(trifluoromethyl)anilino]acetate
CID 60810513
2-bromo-4-(trifluoromethyl)-N-(5,5,5-trifluoropentyl)aniline
CID 115520630
ethyl 2-bromo-5-(trifluoromethyl)benzoate
CID 46311281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate (CID 113325973) is ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate is CCOC(=O)CCNc1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate?
The InChIKey is BJNJENVBMFTYAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-2-19-11(18)5-6-17-10-4-3-8(7-9(10)13)12(14,15)16/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate?
ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate has a molecular weight of 340.14 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-bromo-4-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 113325973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).