2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone

C14H18FNO2 — CID 116569863

IUPAC2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
SMILESCOc1ccc(CC(=O)C2(C)CCNC2)cc1F
InChIInChI=1S/C14H18FNO2/c1-14(5-6-16-9-14)13(17)8-10-3-4-12(18-2)11(15)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyRHVTYGMRKWWYSG-UHFFFAOYSA-N
MW251.30 g/mol
LogP1.95
Rot. Bonds4

About 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone

2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone (PubChem CID 116569863) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
PubChem CID116569863
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone
SMILESCOc1ccc(CC(=O)C2(C)CCNC2)cc1F
InChIInChI=1S/C14H18FNO2/c1-14(5-6-16-9-14)13(17)8-10-3-4-12(18-2)11(15)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3
InChIKeyRHVTYGMRKWWYSG-UHFFFAOYSA-N
XLogP1.95
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(dimethylamino)cyclopentyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 79067931
2-(3-fluoro-4-methoxyphenyl)-1-(2-methyloxan-2-yl)ethanone
CID 80685144
1-[1-(aminomethyl)cyclopropyl]-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116601105
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
1-(1-ethoxycyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116748238
2-(3-fluoro-4-methoxyphenyl)-1-[1-(2-methylpropyl)cyclopentyl]ethanone
CID 114966156
N-[(3,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119674836
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]piperazine-2,6-dione
CID 66083020
(3S)-3-fluoro-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylpyrrolidine-3-carboxamide
CID 125147439
1-(3-methylpyrrolidin-3-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 116570100
1-(2,2-dimethylcyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 107186738
1-(azepan-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 60667511

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone?
The IUPAC name of 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone (CID 116569863) is 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone.
What is the SMILES notation for 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone?
The canonical SMILES for 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone is COc1ccc(CC(=O)C2(C)CCNC2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone?
The InChIKey is RHVTYGMRKWWYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-14(5-6-16-9-14)13(17)8-10-3-4-12(18-2)11(15)7-10/h3-4,7,16H,5-6,8-9H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone?
2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone has a molecular weight of 251.30 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methoxyphenyl)-1-(3-methylpyrrolidin-3-yl)ethanone is sourced from PubChem (CID 116569863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).