1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate

C14H16BrFN2O2 — CID 59291569

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1Br)OC1CN2CCC1CC2
InChIInChI=1S/C14H16BrFN2O2/c15-11-7-10(16)1-2-12(11)17-14(19)20-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8H2,(H,17,19)
InChIKeyHKKMZLNNPVCURA-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.23
Rot. Bonds2

About 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate

1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate (PubChem CID 59291569) has the molecular formula C14H16BrFN2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate
PubChem CID59291569
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate
SMILESO=C(Nc1ccc(F)cc1Br)OC1CN2CCC1CC2
InChIInChI=1S/C14H16BrFN2O2/c15-11-7-10(16)1-2-12(11)17-14(19)20-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8H2,(H,17,19)
InChIKeyHKKMZLNNPVCURA-UHFFFAOYSA-N
XLogP3.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate (CID 59291569) is 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate is O=C(Nc1ccc(F)cc1Br)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate?
The InChIKey is HKKMZLNNPVCURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c15-11-7-10(16)1-2-12(11)17-14(19)20-13-8-18-5-3-9(13)4-6-18/h1-2,7,9,13H,3-6,8H2,(H,17,19).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate has a molecular weight of 343.20 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-4-fluorophenyl)carbamate is sourced from PubChem (CID 59291569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).