1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one

C11H11BrF2N2O — CID 168506053

IUPAC1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1cc(F)cc(F)c1N1CC(CBr)CC1=O
InChIInChI=1S/C11H11BrF2N2O/c12-4-6-1-10(17)16(5-6)11-8(14)2-7(13)3-9(11)15/h2-3,6H,1,4-5,15H2
InChIKeyOPSIUGJNEMJORM-UHFFFAOYSA-N
MW305.12 g/mol
LogP2.29
Rot. Bonds2

About 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one

1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168506053) has the molecular formula C11H11BrF2N2O and a molecular weight of 305.12 g/mol. Its IUPAC name is 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168506053
Molecular FormulaC11H11BrF2N2O
Molecular Weight305.12 g/mol
Exact Mass304.00
IUPAC Name1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESNc1cc(F)cc(F)c1N1CC(CBr)CC1=O
InChIInChI=1S/C11H11BrF2N2O/c12-4-6-1-10(17)16(5-6)11-8(14)2-7(13)3-9(11)15/h2-3,6H,1,4-5,15H2
InChIKeyOPSIUGJNEMJORM-UHFFFAOYSA-N
XLogP2.29
TPSA46.33 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 ≤ 52.29
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-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168661085
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(2-amino-6-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509368
1-(2-amino-4,6-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502733
1-(2-amino-4,6-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698300
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
4-(bromomethyl)-1-(4,6-difluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168506315
4-(bromomethyl)-1-(4,6-diaminopyrimidin-5-yl)pyrrolidin-2-one
CID 168505923
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
1-(2-bromo-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
4-(azidomethyl)-1-(2-bromo-4,6-difluorophenyl)pyrrolidin-2-one
CID 168657559
4-(bromomethyl)-1-[2-fluoro-6-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505232

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one (CID 168506053) is 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one is Nc1cc(F)cc(F)c1N1CC(CBr)CC1=O.
What is the InChIKey of 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is OPSIUGJNEMJORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2N2O/c12-4-6-1-10(17)16(5-6)11-8(14)2-7(13)3-9(11)15/h2-3,6H,1,4-5,15H2.
What are the key properties of 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 305.12 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4,6-difluorophenyl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168506053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).