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

C12H15BrFNO2 — CID 64667948

IUPACethyl 2-(2-bromo-4-fluoroanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO2/c1-3-10(12(16)17-4-2)15-11-6-5-8(14)7-9(11)13/h5-7,10,15H,3-4H2,1-2H3
InChIKeyNTOVIWBELVHDIZ-UHFFFAOYSA-N
MW304.16 g/mol
LogP3.34
Rot. Bonds5

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

ethyl 2-(2-bromo-4-fluoroanilino)butanoate (PubChem CID 64667948) has the molecular formula C12H15BrFNO2 and a molecular weight of 304.16 g/mol. Its IUPAC name is ethyl 2-(2-bromo-4-fluoroanilino)butanoate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-4-fluoroanilino)butanoate
PubChem CID64667948
Molecular FormulaC12H15BrFNO2
Molecular Weight304.16 g/mol
Exact Mass303.03
IUPAC Nameethyl 2-(2-bromo-4-fluoroanilino)butanoate
SMILESCCOC(=O)C(CC)Nc1ccc(F)cc1Br
InChIInChI=1S/C12H15BrFNO2/c1-3-10(12(16)17-4-2)15-11-6-5-8(14)7-9(11)13/h5-7,10,15H,3-4H2,1-2H3
InChIKeyNTOVIWBELVHDIZ-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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-4-fluoroanilino)butanoate?
The IUPAC name of ethyl 2-(2-bromo-4-fluoroanilino)butanoate (CID 64667948) is ethyl 2-(2-bromo-4-fluoroanilino)butanoate.
What is the SMILES notation for ethyl 2-(2-bromo-4-fluoroanilino)butanoate?
The canonical SMILES for ethyl 2-(2-bromo-4-fluoroanilino)butanoate is CCOC(=O)C(CC)Nc1ccc(F)cc1Br.
What is the InChIKey of ethyl 2-(2-bromo-4-fluoroanilino)butanoate?
The InChIKey is NTOVIWBELVHDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2/c1-3-10(12(16)17-4-2)15-11-6-5-8(14)7-9(11)13/h5-7,10,15H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-4-fluoroanilino)butanoate?
ethyl 2-(2-bromo-4-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-(2-bromo-4-fluoroanilino)butanoate is sourced from PubChem (CID 64667948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).