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

C16H21F2NO2 — CID 45191172

IUPAC1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NO2/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
InChIKeyLZQPSFPIQRDONR-UHFFFAOYSA-N
MW297.34 g/mol
LogP2.78
Rot. Bonds5

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

1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 45191172) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
PubChem CID45191172
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC(CCc2c(F)cccc2F)C1
InChIInChI=1S/C16H21F2NO2/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
InChIKeyLZQPSFPIQRDONR-UHFFFAOYSA-N
XLogP2.78
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone (CID 45191172) is 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC(CCc2c(F)cccc2F)C1.
What is the InChIKey of 1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is LZQPSFPIQRDONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/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-methoxyethanone?
1-[3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 297.34 g/mol, XLogP of 2.78, 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-methoxyethanone is sourced from PubChem (CID 45191172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).