1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

C13H15F2NO2 — CID 62036321

IUPAC1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1CO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c14-11-4-3-9(6-12(11)15)13(18)7-16-5-1-2-10(16)8-17/h3-4,6,10,17H,1-2,5,7-8H2
InChIKeySGQUPVZGAHNGSE-UHFFFAOYSA-N
MW255.26 g/mol
LogP1.60
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone

1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (PubChem CID 62036321) has the molecular formula C13H15F2NO2 and a molecular weight of 255.26 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
PubChem CID62036321
Molecular FormulaC13H15F2NO2
Molecular Weight255.26 g/mol
Exact Mass255.11
IUPAC Name1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(CN1CCCC1CO)c1ccc(F)c(F)c1
InChIInChI=1S/C13H15F2NO2/c14-11-4-3-9(6-12(11)15)13(18)7-16-5-1-2-10(16)8-17/h3-4,6,10,17H,1-2,5,7-8H2
InChIKeySGQUPVZGAHNGSE-UHFFFAOYSA-N
XLogP1.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.26
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-difluorophenyl)-2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]ethanone
CID 62466886
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1-(3,4-difluorophenyl)ethanone
CID 43228918
1-(4-chlorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035218
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)ethanone
CID 62036905
1-(3,4-dihydroxyphenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62035024
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-1-(3-methylphenyl)ethanone
CID 62035550
N-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60684646
2-[2-(hydroxymethyl)azepan-1-yl]-1-(4-methylphenyl)ethanone
CID 116635378
3-fluoro-4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzamide
CID 66261343
1-[4-(difluoromethoxy)phenyl]-2-[(2R)-2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 6363229
2-(2-ethylpiperidin-1-yl)-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43227568
1-(3,4-dimethylphenyl)-2-[2-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112748138

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone (CID 62036321) is 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is O=C(CN1CCCC1CO)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is SGQUPVZGAHNGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO2/c14-11-4-3-9(6-12(11)15)13(18)7-16-5-1-2-10(16)8-17/h3-4,6,10,17H,1-2,5,7-8H2.
What are the key properties of 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone?
1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 255.26 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[2-(hydroxymethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 62036321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).