ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate

C12H14BrF2NO2 — CID 65469572

IUPACethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO2/c1-3-10(12(17)18-4-2)16-11-8(14)5-7(13)6-9(11)15/h5-6,10,16H,3-4H2,1-2H3
InChIKeyDGWGMBQOGWDSIU-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate

ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate (PubChem CID 65469572) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
PubChem CID65469572
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Nameethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO2/c1-3-10(12(17)18-4-2)16-11-8(14)5-7(13)6-9(11)15/h5-6,10,16H,3-4H2,1-2H3
InChIKeyDGWGMBQOGWDSIU-UHFFFAOYSA-N
XLogP3.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-bromo-3-fluoroanilino)butanoate
CID 65437331
ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977
4-bromo-2,6-difluoro-N-pentan-3-ylaniline
CID 65469105
methyl 2-(4-bromo-2,6-difluoroanilino)propanoate
CID 65469192
ethyl 2-(2-chloro-4-methylanilino)butanoate
CID 64667154
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
ethyl 2-(4-aminoanilino)butanoate
CID 154214416
methyl 2-(2-bromo-6-fluoroanilino)butanoate
CID 107598578
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]butanoate
CID 64668147
ethyl 2-(4-chloro-2-iodoanilino)butanoate
CID 107634979
ethyl 2-[1-(4-bromophenyl)ethylamino]butanoate
CID 64669154
2-(2,4,6-tribromoanilino)butanoic acid
CID 64668151

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate?
The IUPAC name of ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate (CID 65469572) is ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate.
What is the SMILES notation for ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate?
The canonical SMILES for ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate is CCOC(=O)C(CC)Nc1c(F)cc(Br)cc1F.
What is the InChIKey of ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate?
The InChIKey is DGWGMBQOGWDSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-3-10(12(17)18-4-2)16-11-8(14)5-7(13)6-9(11)15/h5-6,10,16H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate?
ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate has a molecular weight of 322.15 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate is sourced from PubChem (CID 65469572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).