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

C12H13BrF3NO2 — CID 60792217

IUPACethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-2-19-11(18)5-6-17-10-4-3-8(13)7-9(10)12(14,15)16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyUDYZDSCBSZFCRB-UHFFFAOYSA-N
MW340.14 g/mol
LogP3.83
Rot. Bonds5

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

ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate (PubChem CID 60792217) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
PubChem CID60792217
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC Nameethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate
SMILESCCOC(=O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C12H13BrF3NO2/c1-2-19-11(18)5-6-17-10-4-3-8(13)7-9(10)12(14,15)16/h3-4,7,17H,2,5-6H2,1H3
InChIKeyUDYZDSCBSZFCRB-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-[2-bromo-4-(trifluoromethyl)anilino]propanoate
CID 113325973
ethyl 3-(5-bromo-2-methoxyanilino)propanoate
CID 54968019
4-bromo-N-propyl-2-(trifluoromethyl)aniline
CID 60792864
methyl 2-[4-bromo-2-(trifluoromethyl)anilino]acetate
CID 60790807
ethyl 2-[4-bromo-2-(trifluoromethyl)anilino]pentanoate
CID 83035937
N-[4-bromo-2-(trifluoromethyl)phenyl]butanamide
CID 64590919
1-[4-bromo-2-(trifluoromethyl)anilino]-2-methylpropan-2-ol
CID 60886097
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-(trifluoromethyl)aniline
CID 112588802
ethane;ethyl 2-[4-bromo-2-(trifluoromethyl)phenoxy]acetate
CID 154670957
2-[4-bromo-2-(trifluoromethyl)anilino]-N-(2-methoxyethyl)acetamide
CID 61487652
ethyl 4-(4-bromo-2-carbamoylanilino)butanoate
CID 114890139
N'-[4-bromo-2-(trifluoromethyl)phenyl]-N-ethylpropane-1,3-diamine
CID 65483236

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate?
The IUPAC name of ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate (CID 60792217) is ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate.
What is the SMILES notation for ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate?
The canonical SMILES for ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate is CCOC(=O)CCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate?
The InChIKey is UDYZDSCBSZFCRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c1-2-19-11(18)5-6-17-10-4-3-8(13)7-9(10)12(14,15)16/h3-4,7,17H,2,5-6H2,1H3.
What are the key properties of ethyl 3-[4-bromo-2-(trifluoromethyl)anilino]propanoate?
ethyl 3-[4-bromo-2-(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-[4-bromo-2-(trifluoromethyl)anilino]propanoate is sourced from PubChem (CID 60792217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).