1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride

C11H8BrClF3NO3S — CID 168712545

IUPAC1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrClF3NO3S/c12-8-3-6(11(14,15)16)1-2-9(8)17-5-7(4-10(17)18)21(13,19)20/h1-3,7H,4-5H2
InChIKeyCNPFKNCCJQQKJC-UHFFFAOYSA-N
MW406.61 g/mol
LogP3.14
Rot. Bonds2

About 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride

1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride (PubChem CID 168712545) has the molecular formula C11H8BrClF3NO3S and a molecular weight of 406.61 g/mol. Its IUPAC name is 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride.

Molecular Properties

Compound Name1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
PubChem CID168712545
Molecular FormulaC11H8BrClF3NO3S
Molecular Weight406.61 g/mol
Exact Mass404.90
IUPAC Name1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
SMILESO=C1CC(S(=O)(=O)Cl)CN1c1ccc(C(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrClF3NO3S/c12-8-3-6(11(14,15)16)1-2-9(8)17-5-7(4-10(17)18)21(13,19)20/h1-3,7H,4-5H2
InChIKeyCNPFKNCCJQQKJC-UHFFFAOYSA-N
XLogP3.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.61
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711701
5-oxo-1-[4-(trifluoromethyl)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712792
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502349
1-(4-bromo-2-iodophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712530
1-(2-bromo-4-iodophenyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715621
1-(5-bromonaphthalen-1-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712717
1-[2-fluoro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712610
1-(2-bromo-4,6-difluorophenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712325
1-(6-bromo-2-chloro-3-pyridinyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712539
1-(2-bromo-4-tert-butylphenyl)-4-hydroxypyrrolidin-2-one
CID 168701831
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
5-oxo-1-[2-(trifluoromethoxy)phenyl]pyrrolidine-3-sulfonyl chloride
CID 168712596

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The IUPAC name of 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride (CID 168712545) is 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride.
What is the SMILES notation for 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The canonical SMILES for 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride is O=C1CC(S(=O)(=O)Cl)CN1c1ccc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
The InChIKey is CNPFKNCCJQQKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3NO3S/c12-8-3-6(11(14,15)16)1-2-9(8)17-5-7(4-10(17)18)21(13,19)20/h1-3,7H,4-5H2.
What are the key properties of 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride?
1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride has a molecular weight of 406.61 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-sulfonyl chloride is sourced from PubChem (CID 168712545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).