tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate

C13H17BrFNO2 — CID 57445086

IUPACtert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)10-6-5-9(15)7-11(10)14/h5-8H,1-4H3,(H,16,17)
InChIKeyFZJZVHFDACTDDT-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate

tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate (PubChem CID 57445086) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate
PubChem CID57445086
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)10-6-5-9(15)7-11(10)14/h5-8H,1-4H3,(H,16,17)
InChIKeyFZJZVHFDACTDDT-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate (CID 57445086) is tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccc(F)cc1Br.
What is the InChIKey of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
The InChIKey is FZJZVHFDACTDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-8(16-12(17)18-13(2,3)4)10-6-5-9(15)7-11(10)14/h5-8H,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate has a molecular weight of 318.19 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]carbamate is sourced from PubChem (CID 57445086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).