tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate

C13H17BrFNO2 — CID 107599303

IUPACtert-butyl 2-(2-bromo-6-fluoroanilino)propanoate
SMILESCC(Nc1c(F)cccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrFNO2/c1-8(12(17)18-13(2,3)4)16-11-9(14)6-5-7-10(11)15/h5-8,16H,1-4H3
InChIKeyNFAZUHJRQZKRSR-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate

tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate (PubChem CID 107599303) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-6-fluoroanilino)propanoate
PubChem CID107599303
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl 2-(2-bromo-6-fluoroanilino)propanoate
SMILESCC(Nc1c(F)cccc1Br)C(=O)OC(C)(C)C
InChIInChI=1S/C13H17BrFNO2/c1-8(12(17)18-13(2,3)4)16-11-9(14)6-5-7-10(11)15/h5-8,16H,1-4H3
InChIKeyNFAZUHJRQZKRSR-UHFFFAOYSA-N
XLogP3.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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 2-(2-bromo-6-fluoroanilino)propanoate?
The IUPAC name of tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate (CID 107599303) is tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate.
What is the SMILES notation for tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate?
The canonical SMILES for tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate is CC(Nc1c(F)cccc1Br)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate?
The InChIKey is NFAZUHJRQZKRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-8(12(17)18-13(2,3)4)16-11-9(14)6-5-7-10(11)15/h5-8,16H,1-4H3.
What are the key properties of tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate?
tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate has a molecular weight of 318.19 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-6-fluoroanilino)propanoate is sourced from PubChem (CID 107599303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).