tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate

C16H18BrFN2O2 — CID 164570384

IUPACtert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(Br)cc12
InChIInChI=1S/C16H18BrFN2O2/c1-9(20-15(21)22-16(2,3)4)11-5-6-19-14-12(11)7-10(17)8-13(14)18/h5-9H,1-4H3,(H,20,21)
InChIKeyAZHNLWLSQLSUAK-UHFFFAOYSA-N
MW369.23 g/mol
LogP4.72
Rot. Bonds2

About tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate

tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate (PubChem CID 164570384) has the molecular formula C16H18BrFN2O2 and a molecular weight of 369.23 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate
PubChem CID164570384
Molecular FormulaC16H18BrFN2O2
Molecular Weight369.23 g/mol
Exact Mass368.05
IUPAC Nametert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(Br)cc12
InChIInChI=1S/C16H18BrFN2O2/c1-9(20-15(21)22-16(2,3)4)11-5-6-19-14-12(11)7-10(17)8-13(14)18/h5-9H,1-4H3,(H,20,21)
InChIKeyAZHNLWLSQLSUAK-UHFFFAOYSA-N
XLogP4.72
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.23
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate (CID 164570384) is tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate is CC(NC(=O)OC(C)(C)C)c1ccnc2c(F)cc(Br)cc12.
What is the InChIKey of tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate?
The InChIKey is AZHNLWLSQLSUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrFN2O2/c1-9(20-15(21)22-16(2,3)4)11-5-6-19-14-12(11)7-10(17)8-13(14)18/h5-9H,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate?
tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate has a molecular weight of 369.23 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-bromo-8-fluoroquinolin-4-yl)ethyl]carbamate is sourced from PubChem (CID 164570384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).