1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one

C11H9Br2ClFNO — CID 168505656

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H9Br2ClFNO/c12-4-6-3-9(17)16(5-6)8-2-1-7(13)10(14)11(8)15/h1-2,6H,3-5H2
InChIKeyPKXFGVYFCXIANG-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.99
Rot. Bonds2

About 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one

1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one (PubChem CID 168505656) has the molecular formula C11H9Br2ClFNO and a molecular weight of 385.46 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
PubChem CID168505656
Molecular FormulaC11H9Br2ClFNO
Molecular Weight385.46 g/mol
Exact Mass382.87
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1ccc(Br)c(Cl)c1F
InChIInChI=1S/C11H9Br2ClFNO/c12-4-6-3-9(17)16(5-6)8-2-1-7(13)10(14)11(8)15/h1-2,6H,3-5H2
InChIKeyPKXFGVYFCXIANG-UHFFFAOYSA-N
XLogP3.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.99
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-4-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505696
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
S-[1-(4-bromo-3-chloro-2-fluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706734
1-(3,4-dichloro-2-fluorophenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168663351
4-(bromomethyl)-1-(2-bromophenyl)pyrrolidin-2-one
CID 168505744
1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
CID 168505634
1-(4-bromo-3-chloro-2-methylphenyl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662547
1-(2-bromo-3,4-difluorophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508533
4-(bromomethyl)-1-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 168505671
1-(4-bromo-3-chloro-2-nitrophenyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168508979
4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one (CID 168505656) is 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1ccc(Br)c(Cl)c1F.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
The InChIKey is PKXFGVYFCXIANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Br2ClFNO/c12-4-6-3-9(17)16(5-6)8-2-1-7(13)10(14)11(8)15/h1-2,6H,3-5H2.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one?
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one has a molecular weight of 385.46 g/mol, XLogP of 3.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one is sourced from PubChem (CID 168505656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).