1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one

C16H22F2N2O — CID 81464671

IUPAC1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CN(C(C)C(=O)c2ccc(F)c(F)c2)CC1N(C)C
InChIInChI=1S/C16H22F2N2O/c1-10-8-20(9-15(10)19(3)4)11(2)16(21)12-5-6-13(17)14(18)7-12/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyQLOWTJLQLCAJMM-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.42
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one

1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 81464671) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
PubChem CID81464671
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CN(C(C)C(=O)c2ccc(F)c(F)c2)CC1N(C)C
InChIInChI=1S/C16H22F2N2O/c1-10-8-20(9-15(10)19(3)4)11(2)16(21)12-5-6-13(17)14(18)7-12/h5-7,10-11,15H,8-9H2,1-4H3
InChIKeyQLOWTJLQLCAJMM-UHFFFAOYSA-N
XLogP2.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chlorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 81474736
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CID 104959387
1-(3,4-difluorophenyl)-2-(4,4-dimethylpiperidin-1-yl)propan-1-one
CID 62930219
1-(3,4-difluorophenyl)-2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 43797080
4-[1-(3,4-difluorophenyl)-1-oxopropan-2-yl]piperazine-2,6-dione
CID 66084368
1-(3,4-difluorophenyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103356850
1-[2-amino-1-(4-fluorophenyl)propyl]-N,N,4-trimethylpyrrolidin-3-amine
CID 81464189
1-(3,4-difluorophenyl)-2-(1,4-oxazepan-4-yl)propan-1-one
CID 55153345
1-(3,4-difluorophenyl)-2-(5-ethyl-2-methylmorpholin-4-yl)propan-1-one
CID 60680522
1-(3,4-difluorophenyl)-2-[ethyl(methyl)amino]propan-1-one
CID 43794901
1-(3,4-difluorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]propan-1-one
CID 63273847
1-(3,4-difluorophenyl)-2-[methyl-(3-methylcyclohexyl)amino]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one (CID 81464671) is 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one is CC1CN(C(C)C(=O)c2ccc(F)c(F)c2)CC1N(C)C.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is QLOWTJLQLCAJMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-10-8-20(9-15(10)19(3)4)11(2)16(21)12-5-6-13(17)14(18)7-12/h5-7,10-11,15H,8-9H2,1-4H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one?
1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 296.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 81464671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).