2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone

C20H21F2NO2 — CID 166622977

IUPAC2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC2CCN(C(=O)Cc3c(F)cccc3F)C2)cc1
InChIInChI=1S/C20H21F2NO2/c1-25-16-7-5-14(6-8-16)11-15-9-10-23(13-15)20(24)12-17-18(21)3-2-4-19(17)22/h2-8,15H,9-13H2,1H3
InChIKeyXYORRHMPXFSWDT-UHFFFAOYSA-N
MW345.39 g/mol
LogP3.61
Rot. Bonds5

About 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone

2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone (PubChem CID 166622977) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
PubChem CID166622977
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
SMILESCOc1ccc(CC2CCN(C(=O)Cc3c(F)cccc3F)C2)cc1
InChIInChI=1S/C20H21F2NO2/c1-25-16-7-5-14(6-8-16)11-15-9-10-23(13-15)20(24)12-17-18(21)3-2-4-19(17)22/h2-8,15H,9-13H2,1H3
InChIKeyXYORRHMPXFSWDT-UHFFFAOYSA-N
XLogP3.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-fluoro-6-methylphenyl)-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166619402
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119483951
1-(3-aminopyrrolidin-1-yl)-2-(4-methoxyphenyl)ethanone;hydrochloride
CID 119482626
2-(2,6-difluorophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 118398596
2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119413951
2-(2,6-difluorophenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114510031
1-(4-ethylpiperidin-1-yl)-2-(4-methoxyphenyl)ethanone
CID 67585408
1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
CID 114682990
1-(4-benzylpiperidin-1-yl)-2-(3-methoxyphenyl)ethanone
CID 127120206
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
[2-[4-[(4-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl] acetate
CID 46086832

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone (CID 166622977) is 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone is COc1ccc(CC2CCN(C(=O)Cc3c(F)cccc3F)C2)cc1.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is XYORRHMPXFSWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO2/c1-25-16-7-5-14(6-8-16)11-15-9-10-23(13-15)20(24)12-17-18(21)3-2-4-19(17)22/h2-8,15H,9-13H2,1H3.
What are the key properties of 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone?
2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 345.39 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[3-[(4-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 166622977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).