1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one

C11H9BrClF2NO — CID 168508533

IUPAC1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc(F)c(F)c1Br
InChIInChI=1S/C11H9BrClF2NO/c12-10-8(2-1-7(14)11(10)15)16-5-6(4-13)3-9(16)17/h1-2,6H,3-5H2
InChIKeySWGVPBOCNAMMFU-UHFFFAOYSA-N
MW324.55 g/mol
LogP3.32
Rot. Bonds2

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

1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508533) has the molecular formula C11H9BrClF2NO and a molecular weight of 324.55 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508533
Molecular FormulaC11H9BrClF2NO
Molecular Weight324.55 g/mol
Exact Mass322.95
IUPAC Name1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc(F)c(F)c1Br
InChIInChI=1S/C11H9BrClF2NO/c12-10-8(2-1-7(14)11(10)15)16-5-6(4-13)3-9(16)17/h1-2,6H,3-5H2
InChIKeySWGVPBOCNAMMFU-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[1-(2-bromo-3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676722
1-(2-bromo-4-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509018
4-(chloromethyl)-1-(2-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 168507753
1-(5-bromoquinoxalin-6-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509059
1-(2-chloro-3-fluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509484
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-4-fluorobenzonitrile
CID 168508728
4-(chloromethyl)-1-(2-fluoro-4-methoxyphenyl)pyrrolidin-2-one
CID 168507474
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
4-(chloromethyl)-1-(2,3-difluoro-6-nitrophenyl)pyrrolidin-2-one
CID 168508690
1-(2-amino-3,5-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509375
1-(2-acetyl-4-chlorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168507046
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one (CID 168508533) is 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccc(F)c(F)c1Br.
What is the InChIKey of 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is SWGVPBOCNAMMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF2NO/c12-10-8(2-1-7(14)11(10)15)16-5-6(4-13)3-9(16)17/h1-2,6H,3-5H2.
What are the key properties of 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one?
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 324.55 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).