8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one

C13H12BrClFNO — CID 107617021

IUPAC8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H12BrClFNO/c14-11-3-7(16)4-12(15)13(11)17-8-1-2-9(17)6-10(18)5-8/h3-4,8-9H,1-2,5-6H2
InChIKeyQFPTWMKWWOGJHO-UHFFFAOYSA-N
MW332.60 g/mol
LogP3.94
Rot. Bonds1

About 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one

8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one (PubChem CID 107617021) has the molecular formula C13H12BrClFNO and a molecular weight of 332.60 g/mol. Its IUPAC name is 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one
PubChem CID107617021
Molecular FormulaC13H12BrClFNO
Molecular Weight332.60 g/mol
Exact Mass330.98
IUPAC Name8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one
SMILESO=C1CC2CCC(C1)N2c1c(Cl)cc(F)cc1Br
InChIInChI=1S/C13H12BrClFNO/c14-11-3-7(16)4-12(15)13(11)17-8-1-2-9(17)6-10(18)5-8/h3-4,8-9H,1-2,5-6H2
InChIKeyQFPTWMKWWOGJHO-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.60
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

8-(2,6-dichloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 83082144
1-(2-bromo-6-chloro-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508593
(1R,5S)-8-(2-chloro-4-fluorophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-one
CID 124741429
1-(2-bromo-6-chloro-4-fluorophenyl)pyrrolidine
CID 84714851
8-(3,5-dichlorophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 62738555
8-[2-chloro-6-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62739434
1-(2-bromo-6-chloro-4-fluorophenyl)-3-(cyclopropylamino)piperidin-2-one
CID 107617205
[1-(2-bromo-6-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673890
9-(5-bromo-2,4-difluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 102855081
1-(2-bromo-6-chloro-4-fluorophenyl)-3-propylpiperazine-2,5-dione
CID 107617423
9-(4-chloro-3-fluorophenyl)-9-azabicyclo[3.3.1]nonan-3-one
CID 55106219
8-(2-chloro-4-iodophenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 107608009

Frequently Asked Questions

What is the IUPAC name of 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The IUPAC name of 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one (CID 107617021) is 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The canonical SMILES for 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one is O=C1CC2CCC(C1)N2c1c(Cl)cc(F)cc1Br.
What is the InChIKey of 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
The InChIKey is QFPTWMKWWOGJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNO/c14-11-3-7(16)4-12(15)13(11)17-8-1-2-9(17)6-10(18)5-8/h3-4,8-9H,1-2,5-6H2.
What are the key properties of 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one?
8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one has a molecular weight of 332.60 g/mol, XLogP of 3.94, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromo-6-chloro-4-fluorophenyl)-8-azabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 107617021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).