2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone

C16H19BrFNO — CID 115997800

IUPAC2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCN1C2CCC1CC(C(=O)Cc1cccc(F)c1Br)C2
InChIInChI=1S/C16H19BrFNO/c1-19-12-5-6-13(19)8-11(7-12)15(20)9-10-3-2-4-14(18)16(10)17/h2-4,11-13H,5-9H2,1H3
InChIKeySGNBTGRMWAFOQT-UHFFFAOYSA-N
MW340.24 g/mol
LogP3.57
Rot. Bonds3

About 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone

2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 115997800) has the molecular formula C16H19BrFNO and a molecular weight of 340.24 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID115997800
Molecular FormulaC16H19BrFNO
Molecular Weight340.24 g/mol
Exact Mass339.06
IUPAC Name2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCN1C2CCC1CC(C(=O)Cc1cccc(F)c1Br)C2
InChIInChI=1S/C16H19BrFNO/c1-19-12-5-6-13(19)8-11(7-12)15(20)9-10-3-2-4-14(18)16(10)17/h2-4,11-13H,5-9H2,1H3
InChIKeySGNBTGRMWAFOQT-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.24
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 115997800) is 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone is CN1C2CCC1CC(C(=O)Cc1cccc(F)c1Br)C2.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is SGNBTGRMWAFOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFNO/c1-19-12-5-6-13(19)8-11(7-12)15(20)9-10-3-2-4-14(18)16(10)17/h2-4,11-13H,5-9H2,1H3.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 340.24 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 115997800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).