tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate

C13H17BrFNO2 — CID 103252684

IUPACtert-butyl 3-(4-bromo-3-fluoroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3
InChIKeyDBLDMQBGZOULEA-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate

tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate (PubChem CID 103252684) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(4-bromo-3-fluoroanilino)propanoate
PubChem CID103252684
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl 3-(4-bromo-3-fluoroanilino)propanoate
SMILESCC(C)(C)OC(=O)CCNc1ccc(Br)c(F)c1
InChIInChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3
InChIKeyDBLDMQBGZOULEA-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate?
The IUPAC name of tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate (CID 103252684) is tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate.
What is the SMILES notation for tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate?
The canonical SMILES for tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate is CC(C)(C)OC(=O)CCNc1ccc(Br)c(F)c1.
What is the InChIKey of tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate?
The InChIKey is DBLDMQBGZOULEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,3)18-12(17)6-7-16-9-4-5-10(14)11(15)8-9/h4-5,8,16H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate?
tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate has a molecular weight of 318.19 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-bromo-3-fluoroanilino)propanoate is sourced from PubChem (CID 103252684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).