3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

C17H21ClFNOS — CID 90615961

IUPAC3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFNOS/c1-22-14-9-12-4-5-13(10-14)20(12)17(21)7-3-11-2-6-16(19)15(18)8-11/h2,6,8,12-14H,3-5,7,9-10H2,1H3
InChIKeyYOGOPAKUKZHDNR-UHFFFAOYSA-N
MW341.88 g/mol
LogP4.30
Rot. Bonds4

About 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one

3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (PubChem CID 90615961) has the molecular formula C17H21ClFNOS and a molecular weight of 341.88 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
PubChem CID90615961
Molecular FormulaC17H21ClFNOS
Molecular Weight341.88 g/mol
Exact Mass341.10
IUPAC Name3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
SMILESCSC1CC2CCC(C1)N2C(=O)CCc1ccc(F)c(Cl)c1
InChIInChI=1S/C17H21ClFNOS/c1-22-14-9-12-4-5-13(10-14)20(12)17(21)7-3-11-2-6-16(19)15(18)8-11/h2,6,8,12-14H,3-5,7,9-10H2,1H3
InChIKeyYOGOPAKUKZHDNR-UHFFFAOYSA-N
XLogP4.30
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.88
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 90615947
3-(3-chloro-4-methylphenyl)-1-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 63762363
3-(3-chloro-4-fluorophenyl)-1-morpholin-4-ylpropan-1-one
CID 139029147
3-(3-chloro-4-fluorophenyl)-1-cyclopentylpropan-1-one
CID 103038591
3-(4-fluoro-3-methylphenyl)-1-[3-(triazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]propan-1-one
CID 131701872
2-(3,4-dimethoxyphenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 90615901
1-(3-chloro-4-fluorophenyl)-3-cyclopentylsulfanylpropan-2-one
CID 103039381
1-[3-(benzenesulfonyl)pyrrolidin-1-yl]-3-(3-chloro-4-fluorophenyl)propan-1-one
CID 90586669
3-(3-chloro-4-fluorophenyl)-1-[2-(2,4-dichlorophenyl)-1,3-thiazolidin-3-yl]propan-1-one
CID 122331128
3-(3-chloro-4-fluorophenyl)-1-(1,1-dioxo-7-thiophen-2-yl-1,4-thiazepan-4-yl)propan-1-one
CID 119104306
1-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanylpropan-2-one
CID 103039382
3-(3-chloro-4-fluorophenyl)-1-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one (CID 90615961) is 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is CSC1CC2CCC(C1)N2C(=O)CCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
The InChIKey is YOGOPAKUKZHDNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFNOS/c1-22-14-9-12-4-5-13(10-14)20(12)17(21)7-3-11-2-6-16(19)15(18)8-11/h2,6,8,12-14H,3-5,7,9-10H2,1H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one?
3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one has a molecular weight of 341.88 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1-(3-methylsulfanyl-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one is sourced from PubChem (CID 90615961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).