(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one

C13H16F2N2O — CID 124511774

IUPAC(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](Nc2c(F)cccc2F)C1=O
InChIInChI=1S/C13H16F2N2O/c1-8(2)17-7-6-11(13(17)18)16-12-9(14)4-3-5-10(12)15/h3-5,8,11,16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyYMASOTCDQQAFJH-LLVKDONJSA-N
MW254.28 g/mol
LogP2.39
Rot. Bonds3

About (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one

(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one (PubChem CID 124511774) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one
PubChem CID124511774
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](Nc2c(F)cccc2F)C1=O
InChIInChI=1S/C13H16F2N2O/c1-8(2)17-7-6-11(13(17)18)16-12-9(14)4-3-5-10(12)15/h3-5,8,11,16H,6-7H2,1-2H3/t11-/m1/s1
InChIKeyYMASOTCDQQAFJH-LLVKDONJSA-N
XLogP2.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one (CID 124511774) is (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC[C@@H](Nc2c(F)cccc2F)C1=O.
What is the InChIKey of (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is YMASOTCDQQAFJH-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16F2N2O/c1-8(2)17-7-6-11(13(17)18)16-12-9(14)4-3-5-10(12)15/h3-5,8,11,16H,6-7H2,1-2H3/t11-/m1/s1.
What are the key properties of (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one?
(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 254.28 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 124511774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).