1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone

C21H23F2NO2 — CID 134812726

IUPAC1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1
InChIInChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
InChIKeySEPRJZNGZUHEJW-UHFFFAOYSA-N
MW359.42 g/mol
LogP5.19
Rot. Bonds5

About 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone

1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone (PubChem CID 134812726) has the molecular formula C21H23F2NO2 and a molecular weight of 359.42 g/mol. Its IUPAC name is 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone
PubChem CID134812726
Molecular FormulaC21H23F2NO2
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1
InChIInChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3
InChIKeySEPRJZNGZUHEJW-UHFFFAOYSA-N
XLogP5.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone (CID 134812726) is 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1-c1cccc(N2CCCC(F)(F)C2)c1.
What is the InChIKey of 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone?
The InChIKey is SEPRJZNGZUHEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2NO2/c1-3-26-20-9-8-16(15(2)25)13-19(20)17-6-4-7-18(12-17)24-11-5-10-21(22,23)14-24/h4,6-9,12-13H,3,5,10-11,14H2,1-2H3.
What are the key properties of 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone?
1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone has a molecular weight of 359.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3,3-difluoropiperidin-1-yl)phenyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 134812726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).