(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one

C11H12F2N2O — CID 129369948

IUPAC(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Nc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C11H12F2N2O/c1-15-3-2-10(11(15)16)14-9-5-7(12)4-8(13)6-9/h4-6,10,14H,2-3H2,1H3/t10-/m0/s1
InChIKeyZYKJMIDYCMGBSI-JTQLQIEISA-N
MW226.23 g/mol
LogP1.61
Rot. Bonds2

About (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one

(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one (PubChem CID 129369948) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one
PubChem CID129369948
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@H](Nc2cc(F)cc(F)c2)C1=O
InChIInChI=1S/C11H12F2N2O/c1-15-3-2-10(11(15)16)14-9-5-7(12)4-8(13)6-9/h4-6,10,14H,2-3H2,1H3/t10-/m0/s1
InChIKeyZYKJMIDYCMGBSI-JTQLQIEISA-N
XLogP1.61
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
CID 99824677
4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 106257103
3-(3-bromo-5-fluoroanilino)-1-cyclopropylpyrrolidin-2-one
CID 84586039
5-fluoro-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]pyridine-3-carboxylic acid
CID 106257124
3-(4-amino-3-methoxyanilino)-1-methylpyrrolidin-2-one
CID 106252196
(3S)-1-methyl-3-(methylamino)pyrrolidin-2-one
CID 94236128
2-amino-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 114165297
3-(3-fluoro-5-methylanilino)-1-methylpyrrolidine-2,5-dione
CID 79055313
2-amino-4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 106259003
3-(3-amino-4-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258532
(3S)-3-[4-fluoro-2-(2,2,2-trifluoroethoxy)anilino]-1-methylpyrrolidin-2-one
CID 96568047

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one (CID 129369948) is (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one is CN1CC[C@H](Nc2cc(F)cc(F)c2)C1=O.
What is the InChIKey of (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is ZYKJMIDYCMGBSI-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-15-3-2-10(11(15)16)14-9-5-7(12)4-8(13)6-9/h4-6,10,14H,2-3H2,1H3/t10-/m0/s1.
What are the key properties of (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one?
(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one has a molecular weight of 226.23 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 129369948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).