2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride

C13H17ClF2N2O — CID 119413951

IUPAC2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCN(C(=O)Cc2c(F)cccc2F)C1.Cl
InChIInChI=1S/C13H16F2N2O.ClH/c1-16-9-5-6-17(8-9)13(18)7-10-11(14)3-2-4-12(10)15;/h2-4,9,16H,5-8H2,1H3;1H
InChIKeyCOKKRFKGSDYVOK-UHFFFAOYSA-N
MW290.74 g/mol
LogP1.75
Rot. Bonds3

About 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride

2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride (PubChem CID 119413951) has the molecular formula C13H17ClF2N2O and a molecular weight of 290.74 g/mol. Its IUPAC name is 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride.

Molecular Properties

Compound Name2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
PubChem CID119413951
Molecular FormulaC13H17ClF2N2O
Molecular Weight290.74 g/mol
Exact Mass290.10
IUPAC Name2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride
SMILESCNC1CCN(C(=O)Cc2c(F)cccc2F)C1.Cl
InChIInChI=1S/C13H16F2N2O.ClH/c1-16-9-5-6-17(8-9)13(18)7-10-11(14)3-2-4-12(10)15;/h2-4,9,16H,5-8H2,1H3;1H
InChIKeyCOKKRFKGSDYVOK-UHFFFAOYSA-N
XLogP1.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.74
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-chloro-6-fluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119493667
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 119934548
2-(2,6-difluorophenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 118398596
2-(2,6-difluorophenyl)-1-(3-ethyl-4-hydroxypiperidin-1-yl)ethanone
CID 114510031
2-(2-fluorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119260723
1-(4-chloro-3-methylpiperidin-1-yl)-2-(2,6-difluorophenyl)ethanone
CID 114682990
1-[3-(methylamino)pyrrolidin-1-yl]-2-(2-methylphenyl)ethanone;hydrochloride
CID 119259854
1-[3-(2-aminoethyl)piperidin-1-yl]-2-(2,6-difluorophenyl)ethanone;hydrochloride
CID 120727493
2-(2,6-difluorophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 118398594
2-(2,5-difluorophenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119490122
2-(2-hydroxyphenyl)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 80740895
3-(2,3-difluorophenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560045

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride?
The IUPAC name of 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride (CID 119413951) is 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride.
What is the SMILES notation for 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride?
The canonical SMILES for 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride is CNC1CCN(C(=O)Cc2c(F)cccc2F)C1.Cl.
What is the InChIKey of 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride?
The InChIKey is COKKRFKGSDYVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O.ClH/c1-16-9-5-6-17(8-9)13(18)7-10-11(14)3-2-4-12(10)15;/h2-4,9,16H,5-8H2,1H3;1H.
What are the key properties of 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride?
2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride has a molecular weight of 290.74 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluorophenyl)-1-[3-(methylamino)pyrrolidin-1-yl]ethanone;hydrochloride is sourced from PubChem (CID 119413951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).