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

C15H19F2NO2 — CID 102737950

IUPAC3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CCN(C(=O)CCc2ccc(F)c(F)c2)C1CO
InChIInChI=1S/C15H19F2NO2/c1-10-6-7-18(14(10)9-19)15(20)5-3-11-2-4-12(16)13(17)8-11/h2,4,8,10,14,19H,3,5-7,9H2,1H3
InChIKeyIIRAELAFUGCSEZ-UHFFFAOYSA-N
MW283.32 g/mol
LogP2.13
Rot. Bonds4

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

3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one (PubChem CID 102737950) has the molecular formula C15H19F2NO2 and a molecular weight of 283.32 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
PubChem CID102737950
Molecular FormulaC15H19F2NO2
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one
SMILESCC1CCN(C(=O)CCc2ccc(F)c(F)c2)C1CO
InChIInChI=1S/C15H19F2NO2/c1-10-6-7-18(14(10)9-19)15(20)5-3-11-2-4-12(16)13(17)8-11/h2,4,8,10,14,19H,3,5-7,9H2,1H3
InChIKeyIIRAELAFUGCSEZ-UHFFFAOYSA-N
XLogP2.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43428977
3-(3,4-difluorophenyl)-1-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]propan-1-one
CID 129428086
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]propan-1-one
CID 81196608
2-(2,6-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738066
3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]butan-1-one
CID 102738499
1-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102786869
1-[2-(bromomethyl)-3-methylpyrrolidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 102787961
3-(3,4-difluorophenyl)-1-[2-(1-phenylpropyl)pyrrolidin-1-yl]propan-1-one
CID 56800411
2-benzylsulfanyl-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102738454
2-[(3-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]ethanone
CID 102785794
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one (CID 102737950) is 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one is CC1CCN(C(=O)CCc2ccc(F)c(F)c2)C1CO.
What is the InChIKey of 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
The InChIKey is IIRAELAFUGCSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO2/c1-10-6-7-18(14(10)9-19)15(20)5-3-11-2-4-12(16)13(17)8-11/h2,4,8,10,14,19H,3,5-7,9H2,1H3.
What are the key properties of 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one?
3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one has a molecular weight of 283.32 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 102737950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).