2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

C16H21BrFNOS — CID 112808405

IUPAC2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSCc1ccc(F)cc1Br
InChIInChI=1S/C16H21BrFNOS/c1-11-4-3-5-12(2)19(11)16(20)10-21-9-13-6-7-14(18)8-15(13)17/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyFKVNUOIGQKFIKE-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.61
Rot. Bonds4

About 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone

2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (PubChem CID 112808405) has the molecular formula C16H21BrFNOS and a molecular weight of 374.32 g/mol. Its IUPAC name is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
PubChem CID112808405
Molecular FormulaC16H21BrFNOS
Molecular Weight374.32 g/mol
Exact Mass373.05
IUPAC Name2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
SMILESCC1CCCC(C)N1C(=O)CSCc1ccc(F)cc1Br
InChIInChI=1S/C16H21BrFNOS/c1-11-4-3-5-12(2)19(11)16(20)10-21-9-13-6-7-14(18)8-15(13)17/h6-8,11-12H,3-5,9-10H2,1-2H3
InChIKeyFKVNUOIGQKFIKE-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 134016972
2-(2-bromo-4-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 170456761
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(pyridin-2-ylmethylsulfanyl)ethanone
CID 95299053
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-N-phenylacetamide
CID 25429308
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005672
[(2S,6R)-2,6-dimethylpiperidin-1-yl]-(4-fluoro-2-methylphenyl)methanone
CID 103820381
1-(3-aminopyrrolidin-1-yl)-2-(2-bromo-4-fluorophenyl)ethanone;hydrochloride
CID 170456758
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[[5-(3-fluoroanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]ethanone
CID 8674109
3-[5-[(2-bromo-4-fluorophenyl)methylsulfanyl]-4-cyclopropyl-1,2,4-triazol-3-yl]propanamide
CID 18166827
1-(2,6-dimethylpiperidin-1-yl)-2-[[4-(4-fluorophenyl)-1,3-thiazol-2-yl]sulfanyl]ethanone
CID 112778383

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone (CID 112808405) is 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is CC1CCCC(C)N1C(=O)CSCc1ccc(F)cc1Br.
What is the InChIKey of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
The InChIKey is FKVNUOIGQKFIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNOS/c1-11-4-3-5-12(2)19(11)16(20)10-21-9-13-6-7-14(18)8-15(13)17/h6-8,11-12H,3-5,9-10H2,1-2H3.
What are the key properties of 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone?
2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone has a molecular weight of 374.32 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-fluorophenyl)methylsulfanyl]-1-(2,6-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112808405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).