1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one

C13H9BrF3NO2 — CID 168502117

IUPAC1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1
InChIInChI=1S/C13H9BrF3NO2/c1-2-8-5-12(19)18(7-8)11-6-9(3-4-10(11)14)20-13(15,16)17/h1,3-4,6,8H,5,7H2
InChIKeyKATCQNFFRGKGII-UHFFFAOYSA-N
MW348.12 g/mol
LogP3.33
Rot. Bonds2

About 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one

1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168502117) has the molecular formula C13H9BrF3NO2 and a molecular weight of 348.12 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
PubChem CID168502117
Molecular FormulaC13H9BrF3NO2
Molecular Weight348.12 g/mol
Exact Mass346.98
IUPAC Name1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1
InChIInChI=1S/C13H9BrF3NO2/c1-2-8-5-12(19)18(7-8)11-6-9(3-4-10(11)14)20-13(15,16)17/h1,3-4,6,8H,5,7H2
InChIKeyKATCQNFFRGKGII-UHFFFAOYSA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-[2-bromo-5-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660614
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
methyl 1-[2-bromo-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168694604
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502349
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-chloropyrrolidin-2-one
CID 168689366
4-(aminomethyl)-1-[2-bromo-4-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 168660842
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-[2-bromo-4-(trifluoromethoxy)phenyl]-4-ethenylpyrrolidin-2-one
CID 168686037
1-[2-fluoro-5-(trifluoromethoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691693
1-(4-bromo-2-fluoro-5-methylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501058
1-(3-bromo-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502147
1-[3-bromo-5-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502675

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one (CID 168502117) is 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2cc(OC(F)(F)F)ccc2Br)C1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is KATCQNFFRGKGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF3NO2/c1-2-8-5-12(19)18(7-8)11-6-9(3-4-10(11)14)20-13(15,16)17/h1,3-4,6,8H,5,7H2.
What are the key properties of 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one?
1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 348.12 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethoxy)phenyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).