3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one

C11H9BrF2N2O — CID 123488865

IUPAC3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one
SMILES[H]/N=C1\CCN(c2ccc(F)cc2F)C(=O)C1Br
InChIInChI=1S/C11H9BrF2N2O/c12-10-8(15)3-4-16(11(10)17)9-2-1-6(13)5-7(9)14/h1-2,5,10,15H,3-4H2/b15-8+
InChIKeyWDKFNLZWJZKTCA-OVCLIPMQSA-N
MW303.11 g/mol
LogP2.48
Rot. Bonds1

About 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one

3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one (PubChem CID 123488865) has the molecular formula C11H9BrF2N2O and a molecular weight of 303.11 g/mol. Its IUPAC name is 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one
PubChem CID123488865
Molecular FormulaC11H9BrF2N2O
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one
SMILES[H]/N=C1\CCN(c2ccc(F)cc2F)C(=O)C1Br
InChIInChI=1S/C11H9BrF2N2O/c12-10-8(15)3-4-16(11(10)17)9-2-1-6(13)5-7(9)14/h1-2,5,10,15H,3-4H2/b15-8+
InChIKeyWDKFNLZWJZKTCA-OVCLIPMQSA-N
XLogP2.48
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,4-difluorophenyl)pyrrolidin-2-imine
CID 4007146
1,3-bis(2,4-difluorophenyl)-2H-benzimidazole
CID 140808133
3-(4-acetylpiperazine-1-carbonyl)-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 42853506
4-(4-bromobenzoyl)-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
CID 46036269
1-(2,4-difluorophenyl)pyrrolidin-3-one
CID 23053066
4-chloro-1-(2,4-difluorophenyl)pyrrolidin-2-one
CID 168689348
4-benzyl-1-(2,4-difluorophenyl)-3-methylpiperazin-2-one
CID 24716306
10-(2,4-difluorophenyl)-6,10-diazaspiro[4.6]undecane-7,11-dione
CID 64957868
2-(2,4-difluorophenyl)cyclobutan-1-imine
CID 123433465
1-(2,4-difluorophenyl)-3-ethyl-3-methyl-1,4-diazepane-2,5-dione
CID 64957751
1-(2,4-difluorophenyl)-4-(3,3-dimethylbutanoyl)-3-methylpiperazin-2-one
CID 24716829
(3R)-1-(2,4-difluorophenyl)-4-(3-fluorobenzoyl)-3-methylpiperazin-2-one
CID 93321851

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one?
The IUPAC name of 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one (CID 123488865) is 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one.
What is the SMILES notation for 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one?
The canonical SMILES for 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one is [H]/N=C1\CCN(c2ccc(F)cc2F)C(=O)C1Br.
What is the InChIKey of 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one?
The InChIKey is WDKFNLZWJZKTCA-OVCLIPMQSA-N. The full InChI is InChI=1S/C11H9BrF2N2O/c12-10-8(15)3-4-16(11(10)17)9-2-1-6(13)5-7(9)14/h1-2,5,10,15H,3-4H2/b15-8+.
What are the key properties of 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one?
3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one has a molecular weight of 303.11 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2,4-difluorophenyl)-4-iminopiperidin-2-one is sourced from PubChem (CID 123488865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).