1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one

C11H11BrClFN2O — CID 168509368

IUPAC1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cc(F)cc(Br)c1N1CC(CCl)CC1=O
InChIInChI=1S/C11H11BrClFN2O/c12-8-2-7(14)3-9(15)11(8)16-5-6(4-13)1-10(16)17/h2-3,6H,1,4-5,15H2
InChIKeyBFWYKNRXUHYPOO-UHFFFAOYSA-N
MW321.58 g/mol
LogP2.76
Rot. Bonds2

About 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one

1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509368) has the molecular formula C11H11BrClFN2O and a molecular weight of 321.58 g/mol. Its IUPAC name is 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509368
Molecular FormulaC11H11BrClFN2O
Molecular Weight321.58 g/mol
Exact Mass319.97
IUPAC Name1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1cc(F)cc(Br)c1N1CC(CCl)CC1=O
InChIInChI=1S/C11H11BrClFN2O/c12-8-2-7(14)3-9(15)11(8)16-5-6(4-13)1-10(16)17/h2-3,6H,1,4-5,15H2
InChIKeyBFWYKNRXUHYPOO-UHFFFAOYSA-N
XLogP2.76
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.58
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-6-chloro-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508593
4-(chloromethyl)-1-(2,6-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168508594
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506053
3,5-dibromo-4-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168508534
1-(3-amino-2,5-dibromo-4-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508541
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
S-[1-(2-amino-6-bromo-4-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707125
[1-(2-bromo-6-chloro-4-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673890
1-(4-amino-2,5-dibromo-3-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508540
4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
CID 168657559
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509368) is 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one is Nc1cc(F)cc(Br)c1N1CC(CCl)CC1=O.
What is the InChIKey of 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is BFWYKNRXUHYPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClFN2O/c12-8-2-7(14)3-9(15)11(8)16-5-6(4-13)1-10(16)17/h2-3,6H,1,4-5,15H2.
What are the key properties of 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 321.58 g/mol, XLogP of 2.76, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).