1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one

C11H8BrClF3NO2 — CID 168689366

IUPAC1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrClF3NO2/c12-8-4-7(19-11(14,15)16)1-2-9(8)17-5-6(13)3-10(17)18/h1-2,4,6H,3,5H2
InChIKeyRSTBOYKWMDPGDB-UHFFFAOYSA-N
MW358.54 g/mol
LogP3.69
Rot. Bonds2

About 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one

1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one (PubChem CID 168689366) has the molecular formula C11H8BrClF3NO2 and a molecular weight of 358.54 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
PubChem CID168689366
Molecular FormulaC11H8BrClF3NO2
Molecular Weight358.54 g/mol
Exact Mass356.94
IUPAC Name1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1ccc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrClF3NO2/c12-8-4-7(19-11(14,15)16)1-2-9(8)17-5-6(13)3-10(17)18/h1-2,4,6H,3,5H2
InChIKeyRSTBOYKWMDPGDB-UHFFFAOYSA-N
XLogP3.69
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.54
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686037
4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842
1-(2-bromo-4-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688070
4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502117
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168694604
1-[2-amino-4-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168697980
4-amino-1-[2-methyl-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168699736
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691693
1-(4-bromo-2-hydroxyphenyl)-4-chloropyrrolidin-2-one
CID 168689299
4-chloro-1-(2-iodo-5-methoxyphenyl)pyrrolidin-2-one
CID 168687804
4-(chloromethyl)-1-[2-hydroxy-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168508761

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one (CID 168689366) is 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one is O=C1CC(Cl)CN1c1ccc(OC(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one?
The InChIKey is RSTBOYKWMDPGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3NO2/c12-8-4-7(19-11(14,15)16)1-2-9(8)17-5-6(13)3-10(17)18/h1-2,4,6H,3,5H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one?
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one has a molecular weight of 358.54 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168689366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).