4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one

C11H9BrCl2FNO — CID 168505634

IUPAC4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H9BrCl2FNO/c12-4-6-1-10(17)16(5-6)7-2-8(13)11(15)9(14)3-7/h2-3,6H,1,4-5H2
InChIKeyXXBSORNPRHKXDF-UHFFFAOYSA-N
MW341.01 g/mol
LogP3.88
Rot. Bonds2

About 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one

4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one (PubChem CID 168505634) has the molecular formula C11H9BrCl2FNO and a molecular weight of 341.01 g/mol. Its IUPAC name is 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
PubChem CID168505634
Molecular FormulaC11H9BrCl2FNO
Molecular Weight341.01 g/mol
Exact Mass338.92
IUPAC Name4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one
SMILESO=C1CC(CBr)CN1c1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C11H9BrCl2FNO/c12-4-6-1-10(17)16(5-6)7-2-8(13)11(15)9(14)3-7/h2-3,6H,1,4-5H2
InChIKeyXXBSORNPRHKXDF-UHFFFAOYSA-N
XLogP3.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.01
LogP ≤ 53.88
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

4-(bromomethyl)-1-(3,4,5-trifluorophenyl)pyrrolidin-2-one
CID 168505640
1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697899
1-(4-bromo-2-chlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505646
1-(4-bromo-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505260
1-(4-amino-2,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505396
4-bromo-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-5-chloro-3-fluorobenzoic acid
CID 168505284
4-(bromomethyl)-1-(6-chloro-5-fluoropyrimidin-4-yl)pyrrolidin-2-one
CID 168505878
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
1-(2-amino-3,5-dichlorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168506024
N-[4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chlorophenyl]acetamide
CID 168503717
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-chloro-N-methylbenzamide
CID 168503973

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one?
The IUPAC name of 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one (CID 168505634) is 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one.
What is the SMILES notation for 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one?
The canonical SMILES for 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one is O=C1CC(CBr)CN1c1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one?
The InChIKey is XXBSORNPRHKXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrCl2FNO/c12-4-6-1-10(17)16(5-6)7-2-8(13)11(15)9(14)3-7/h2-3,6H,1,4-5H2.
What are the key properties of 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one?
4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one has a molecular weight of 341.01 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1-(3,5-dichloro-4-fluorophenyl)pyrrolidin-2-one is sourced from PubChem (CID 168505634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).