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

C11H11BrF3NO2 — CID 60680015

IUPACethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)6-16-7-3-4-9(12)8(5-7)11(13,14)15/h3-5,16H,2,6H2,1H3
InChIKeyNPYRVDRWPQHRQA-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.44
Rot. Bonds4

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

ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate (PubChem CID 60680015) has the molecular formula C11H11BrF3NO2 and a molecular weight of 326.11 g/mol. Its IUPAC name is ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate
PubChem CID60680015
Molecular FormulaC11H11BrF3NO2
Molecular Weight326.11 g/mol
Exact Mass324.99
IUPAC Nameethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate
SMILESCCOC(=O)CNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C11H11BrF3NO2/c1-2-18-10(17)6-16-7-3-4-9(12)8(5-7)11(13,14)15/h3-5,16H,2,6H2,1H3
InChIKeyNPYRVDRWPQHRQA-UHFFFAOYSA-N
XLogP3.44
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate?
The IUPAC name of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate (CID 60680015) is ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate?
The canonical SMILES for ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate is CCOC(=O)CNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate?
The InChIKey is NPYRVDRWPQHRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO2/c1-2-18-10(17)6-16-7-3-4-9(12)8(5-7)11(13,14)15/h3-5,16H,2,6H2,1H3.
What are the key properties of ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate?
ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate has a molecular weight of 326.11 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-3-(trifluoromethyl)anilino]acetate is sourced from PubChem (CID 60680015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).