1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

C20H22FNO2 — CID 86951335

IUPAC1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESCc1cc(C)cc(C2CCCN2C(=O)COc2ccccc2F)c1
InChIInChI=1S/C20H22FNO2/c1-14-10-15(2)12-16(11-14)18-7-5-9-22(18)20(23)13-24-19-8-4-3-6-17(19)21/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3
InChIKeyWUGBBPFDVGKADE-UHFFFAOYSA-N
MW327.40 g/mol
LogP4.19
Rot. Bonds4

About 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone

1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (PubChem CID 86951335) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
PubChem CID86951335
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
SMILESCc1cc(C)cc(C2CCCN2C(=O)COc2ccccc2F)c1
InChIInChI=1S/C20H22FNO2/c1-14-10-15(2)12-16(11-14)18-7-5-9-22(18)20(23)13-24-19-8-4-3-6-17(19)21/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3
InChIKeyWUGBBPFDVGKADE-UHFFFAOYSA-N
XLogP4.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-fluorophenoxy)-1-[(2S)-2-[2-(methylamino)-4-pyridinyl]pyrrolidin-1-yl]ethanone
CID 124965516
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 51140306
1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40918909
1-[(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]-6-methyl-2-pyridinyl]pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 95832698
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 40815012
2-(2-fluorophenoxy)-1-[(2S)-2-(5-methyl-1,2,4-oxadiazol-3-yl)azepan-1-yl]ethanone
CID 97345444
3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(2-fluorophenoxy)ethanone;hydrochloride
CID 119436216
(2R)-1-[2-(2-fluorophenoxy)acetyl]piperidine-2-carboxylic acid
CID 79034586
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone (CID 86951335) is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is Cc1cc(C)cc(C2CCCN2C(=O)COc2ccccc2F)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
The InChIKey is WUGBBPFDVGKADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-14-10-15(2)12-16(11-14)18-7-5-9-22(18)20(23)13-24-19-8-4-3-6-17(19)21/h3-4,6,8,10-12,18H,5,7,9,13H2,1-2H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone?
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone has a molecular weight of 327.40 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-(2-fluorophenoxy)ethanone is sourced from PubChem (CID 86951335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).