ethyl 2-(4-bromo-3-fluoroanilino)butanoate

C12H15BrFNO2 — CID 65437331

IUPACethyl 2-(4-bromo-3-fluoroanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-3-11(12(16)17-4-2)15-8-5-6-9(13)10(14)7-8/h5-7,11,15H,3-4H2,1-2H3
InChIKeyNZGKVDQYKIQSRC-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.34
Rot. Bonds5

About ethyl 2-(4-bromo-3-fluoroanilino)butanoate

ethyl 2-(4-bromo-3-fluoroanilino)butanoate (PubChem CID 65437331) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is ethyl 2-(4-bromo-3-fluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-3-fluoroanilino)butanoate
PubChem CID65437331
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nameethyl 2-(4-bromo-3-fluoroanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO2/c1-3-11(12(16)17-4-2)15-8-5-6-9(13)10(14)7-8/h5-7,11,15H,3-4H2,1-2H3
InChIKeyNZGKVDQYKIQSRC-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977
ethyl 2-(4-bromo-2,6-difluoroanilino)butanoate
CID 65469572
ethyl 2-(4-aminoanilino)butanoate
CID 154214416
methyl 2-(4-chloro-3-fluoroanilino)butanoate
CID 115352754
2-(4-bromo-3-fluoroanilino)-N-propylpropanamide
CID 65437335
ethyl 2-(3-bromo-2-methylanilino)butanoate
CID 107633694
(2S)-2-amino-N-(4-bromo-3-fluorophenyl)-3-methylpentanamide
CID 65437911
ethyl 2-bromo-2-(4-bromo-3-fluorophenyl)acetate
CID 166470674
ethyl 2-[(4-bromo-3-fluoroanilino)methyl]prop-2-enoate
CID 103252687
ethyl 2-(4-fluoroanilino)-3-hydroxypropanoate
CID 104711228
ethyl (3R)-3-amino-3-(4-bromo-3-fluorophenyl)-2-fluoropropanoate
CID 171240248
ethyl 3-(4-bromo-3-fluorophenyl)-2-methylbutanoate
CID 67635327

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-3-fluoroanilino)butanoate?
The IUPAC name of ethyl 2-(4-bromo-3-fluoroanilino)butanoate (CID 65437331) is ethyl 2-(4-bromo-3-fluoroanilino)butanoate.
What is the SMILES notation for ethyl 2-(4-bromo-3-fluoroanilino)butanoate?
The canonical SMILES for ethyl 2-(4-bromo-3-fluoroanilino)butanoate is CCOC(=O)C(CC)Nc1ccc(Br)c(F)c1.
What is the InChIKey of ethyl 2-(4-bromo-3-fluoroanilino)butanoate?
The InChIKey is NZGKVDQYKIQSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-3-11(12(16)17-4-2)15-8-5-6-9(13)10(14)7-8/h5-7,11,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(4-bromo-3-fluoroanilino)butanoate?
ethyl 2-(4-bromo-3-fluoroanilino)butanoate has a molecular weight of 304.16 g/mol, XLogP of 3.34, 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-3-fluoroanilino)butanoate is sourced from PubChem (CID 65437331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).