2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone

C16H19ClFNO — CID 103039492

IUPAC2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCN1C2CCC1CC(C(=O)Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C16H19ClFNO/c1-19-12-3-4-13(19)9-11(8-12)16(20)7-10-2-5-15(18)14(17)6-10/h2,5-6,11-13H,3-4,7-9H2,1H3
InChIKeyLXTDRXBHGAWEJQ-UHFFFAOYSA-N
MW295.78 g/mol
LogP3.46
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone

2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (PubChem CID 103039492) has the molecular formula C16H19ClFNO and a molecular weight of 295.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
PubChem CID103039492
Molecular FormulaC16H19ClFNO
Molecular Weight295.78 g/mol
Exact Mass295.11
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone
SMILESCN1C2CCC1CC(C(=O)Cc1ccc(F)c(Cl)c1)C2
InChIInChI=1S/C16H19ClFNO/c1-19-12-3-4-13(19)9-11(8-12)16(20)7-10-2-5-15(18)14(17)6-10/h2,5-6,11-13H,3-4,7-9H2,1H3
InChIKeyLXTDRXBHGAWEJQ-UHFFFAOYSA-N
XLogP3.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.78
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone with MolForge

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Related Compounds

1-[3-(3-Chloro-4-iodo-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-propan-1-one
CID 44381232
1-[3-(3-Chloro-4-iodo-phenyl)-8-aza-bicyclo[3.2.1]oct-2-yl]-propan-1-one
CID 44381491
4-[3-(4-Chlorophenyl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 45263203
8-[2-(4-Chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
CID 62738930
1-[(1R,2R,3S,5R)-8-methyl-2-phenyl-8-azabicyclo[3.2.1]octan-3-yl]ethanone;hydrochloride
CID 90680157
1-[(2R,3S)-3-(4-Chloro-phenyl)-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl]-2,2,2-trifluoro-ethanone
CID 44276147
8-[1-(4-Chlorophenyl)propan-2-yl]-8-azabicyclo[3.2.1]octan-3-one
CID 155553168
(1~{S},5~{R})-8-[2-(4-chlorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-3-one
CID 16753368
1-(3-Chloro-4-fluorophenyl)-3-(1,4-dimethylpiperazin-2-yl)propan-2-one
CID 103039479
2-(3-Chloro-4-fluorophenyl)-1-(2-methylpyrrolidin-3-yl)ethanone
CID 103042615
1-(3-Chloro-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 103042658
2-[1-[(5-Chloro-2-fluorophenyl)methyl]pyrrolidin-2-yl]cyclopentan-1-one
CID 103046623

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone (CID 103039492) is 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone is CN1C2CCC1CC(C(=O)Cc1ccc(F)c(Cl)c1)C2.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
The InChIKey is LXTDRXBHGAWEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFNO/c1-19-12-3-4-13(19)9-11(8-12)16(20)7-10-2-5-15(18)14(17)6-10/h2,5-6,11-13H,3-4,7-9H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone?
2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone has a molecular weight of 295.78 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)ethanone is sourced from PubChem (CID 103039492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).