(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one

C11H11BrF2N2O — CID 99824677

IUPAC(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@H](Nc2cc(Br)c(F)cc2F)C1=O
InChIInChI=1S/C11H11BrF2N2O/c1-16-3-2-9(11(16)17)15-10-4-6(12)7(13)5-8(10)14/h4-5,9,15H,2-3H2,1H3/t9-/m1/s1
InChIKeyCLSPNEREGFWNIJ-SECBINFHSA-N
MW305.12 g/mol
LogP2.37
Rot. Bonds2

About (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one

(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one (PubChem CID 99824677) has the molecular formula C11H11BrF2N2O and a molecular weight of 305.12 g/mol. Its IUPAC name is (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
PubChem CID99824677
Molecular FormulaC11H11BrF2N2O
Molecular Weight305.12 g/mol
Exact Mass304.00
IUPAC Name(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one
SMILESCN1CC[C@@H](Nc2cc(Br)c(F)cc2F)C1=O
InChIInChI=1S/C11H11BrF2N2O/c1-16-3-2-9(11(16)17)15-10-4-6(12)7(13)5-8(10)14/h4-5,9,15H,2-3H2,1H3/t9-/m1/s1
InChIKeyCLSPNEREGFWNIJ-SECBINFHSA-N
XLogP2.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-(2,4-dibromo-5-methoxyanilino)-1-methylpyrrolidin-2-one
CID 103412782
3-(3,5-difluoro-2-nitroanilino)-1-methylpyrrolidin-2-one
CID 106258508
2-amino-4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 106259003
(3S)-3-(3,5-difluoroanilino)-1-methylpyrrolidin-2-one
CID 129369948
3-(5-bromo-2,4-difluoroanilino)-1-propylpyrrolidine-2,5-dione
CID 102853277
4-fluoro-5-[(1-methyl-2-oxopyrrolidin-3-yl)amino]-2-nitrobenzoic acid
CID 106257167
3-(2-bromo-4,6-dimethylanilino)-1-methylpyrrolidin-2-one
CID 81495857
3-[(3,6-dichloropyridazin-4-yl)amino]-1-methylpyrrolidin-2-one
CID 106257583
5-fluoro-4-methyl-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzamide
CID 71975561
3-[(5-bromo-4-methyl-2-pyridinyl)amino]-1-methylpyrrolidin-2-one
CID 103858137
3-(4-amino-2-chloroanilino)-1-methylpyrrolidin-2-one
CID 106251681
3-methyl-4-[(1-methyl-2-oxopyrrolidin-3-yl)amino]benzoic acid
CID 114165050

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one?
The IUPAC name of (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one (CID 99824677) is (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one is CN1CC[C@@H](Nc2cc(Br)c(F)cc2F)C1=O.
What is the InChIKey of (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one?
The InChIKey is CLSPNEREGFWNIJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H11BrF2N2O/c1-16-3-2-9(11(16)17)15-10-4-6(12)7(13)5-8(10)14/h4-5,9,15H,2-3H2,1H3/t9-/m1/s1.
What are the key properties of (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one?
(3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one has a molecular weight of 305.12 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-bromo-2,4-difluoroanilino)-1-methylpyrrolidin-2-one is sourced from PubChem (CID 99824677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).