2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride

C17H23ClF2N2O — CID 119999486

IUPAC2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(F)c(F)c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C17H22F2N2O.ClH/c18-14-4-3-12(10-15(14)19)11-17(22)21-8-5-13(6-9-21)16-2-1-7-20-16;/h3-4,10,13,16,20H,1-2,5-9,11H2;1H
InChIKeyCNWXPSXCUOYWOZ-UHFFFAOYSA-N
MW344.83 g/mol
LogP2.92
Rot. Bonds3

About 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride

2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride (PubChem CID 119999486) has the molecular formula C17H23ClF2N2O and a molecular weight of 344.83 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
PubChem CID119999486
Molecular FormulaC17H23ClF2N2O
Molecular Weight344.83 g/mol
Exact Mass344.15
IUPAC Name2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
SMILESCl.O=C(Cc1ccc(F)c(F)c1)N1CCC(C2CCCN2)CC1
InChIInChI=1S/C17H22F2N2O.ClH/c18-14-4-3-12(10-15(14)19)11-17(22)21-8-5-13(6-9-21)16-2-1-7-20-16;/h3-4,10,13,16,20H,1-2,5-9,11H2;1H
InChIKeyCNWXPSXCUOYWOZ-UHFFFAOYSA-N
XLogP2.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.83
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)-2-(3,4-difluorophenyl)ethanone
CID 102680281
2-(2,6-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999492
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
2-(3-methoxyphenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone
CID 119999768
1-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-2-(3,5-difluorophenyl)ethanone
CID 146042425
(5-chloro-2-fluorophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259160
4,4,4-trifluoro-1-(4-pyrrolidin-2-ylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119999728
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999698
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
(4-ethylphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 63259247
(2-fluoro-6-methoxyphenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999724

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
The IUPAC name of 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride (CID 119999486) is 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride is Cl.O=C(Cc1ccc(F)c(F)c1)N1CCC(C2CCCN2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
The InChIKey is CNWXPSXCUOYWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N2O.ClH/c18-14-4-3-12(10-15(14)19)11-17(22)21-8-5-13(6-9-21)16-2-1-7-20-16;/h3-4,10,13,16,20H,1-2,5-9,11H2;1H.
What are the key properties of 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride?
2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride has a molecular weight of 344.83 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride is sourced from PubChem (CID 119999486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).