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

C14H16BrFN2O2 — CID 59291273

IUPAC1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1Br)OC1CN2CCC1CC2
InChIInChI=1S/C14H16BrFN2O2/c15-13-10(16)2-1-3-11(13)17-14(19)20-12-8-18-6-4-9(12)5-7-18/h1-3,9,12H,4-8H2,(H,17,19)
InChIKeyJARCBFMCHPWHCR-UHFFFAOYSA-N
MW343.20 g/mol
LogP3.23
Rot. Bonds2

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

1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate (PubChem CID 59291273) 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-3-fluorophenyl)carbamate.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
PubChem CID59291273
Molecular FormulaC14H16BrFN2O2
Molecular Weight343.20 g/mol
Exact Mass342.04
IUPAC Name1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1Br)OC1CN2CCC1CC2
InChIInChI=1S/C14H16BrFN2O2/c15-13-10(16)2-1-3-11(13)17-14(19)20-12-8-18-6-4-9(12)5-7-18/h1-3,9,12H,4-8H2,(H,17,19)
InChIKeyJARCBFMCHPWHCR-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-3-fluorophenyl)carbamate?
The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate (CID 59291273) is 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate.
What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate?
The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate is O=C(Nc1cccc(F)c1Br)OC1CN2CCC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate?
The InChIKey is JARCBFMCHPWHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O2/c15-13-10(16)2-1-3-11(13)17-14(19)20-12-8-18-6-4-9(12)5-7-18/h1-3,9,12H,4-8H2,(H,17,19).
What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-fluorophenyl)carbamate?
1-azabicyclo[2.2.2]octan-3-yl N-(2-bromo-3-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-3-fluorophenyl)carbamate is sourced from PubChem (CID 59291273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).