1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone

C16H21F2NOS — CID 45237227

IUPAC1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NOS/c1-21-11-16(20)19-9-3-4-12(10-19)7-8-13-14(17)5-2-6-15(13)18/h2,5-6,12H,3-4,7-11H2,1H3
InChIKeyZBPNAYRIMIEZJB-UHFFFAOYSA-N
MW313.41 g/mol
LogP3.50
Rot. Bonds5

About 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone

1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone (PubChem CID 45237227) has the molecular formula C16H21F2NOS and a molecular weight of 313.41 g/mol. Its IUPAC name is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone.

Molecular Properties

Compound Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
PubChem CID45237227
Molecular FormulaC16H21F2NOS
Molecular Weight313.41 g/mol
Exact Mass313.13
IUPAC Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
SMILESCSCC(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NOS/c1-21-11-16(20)19-9-3-4-12(10-19)7-8-13-14(17)5-2-6-15(13)18/h2,5-6,12H,3-4,7-11H2,1H3
InChIKeyZBPNAYRIMIEZJB-UHFFFAOYSA-N
XLogP3.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 95548860
2-cyclopropyl-1-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]ethanone
CID 25452784
methyl 5-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-5-oxopentanoate
CID 42508162
N-[3-[(3S)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 95551093
4-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-4-oxobutane-1-sulfonamide
CID 95532286
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 42395196
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
CID 56919166
1-[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone
CID 25386216
2-[2-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 56865461
1-[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 42593959
[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 56872892
[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 25299156

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone (CID 45237227) is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone.
What is the SMILES notation for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The canonical SMILES for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone is CSCC(=O)N1CCCC(CCc2c(F)cccc2F)C1.
What is the InChIKey of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
The InChIKey is ZBPNAYRIMIEZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NOS/c1-21-11-16(20)19-9-3-4-12(10-19)7-8-13-14(17)5-2-6-15(13)18/h2,5-6,12H,3-4,7-11H2,1H3.
What are the key properties of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone?
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone has a molecular weight of 313.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methylsulfanylethanone is sourced from PubChem (CID 45237227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).