4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one

C14H12F3NO2 — CID 168502443

IUPAC4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2OCC(F)(F)F)C1
InChIInChI=1S/C14H12F3NO2/c1-2-10-7-13(19)18(8-10)11-5-3-4-6-12(11)20-9-14(15,16)17/h1,3-6,10H,7-9H2
InChIKeyKZWIIMKVSJLEOZ-UHFFFAOYSA-N
MW283.25 g/mol
LogP2.61
Rot. Bonds3

About 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one

4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one (PubChem CID 168502443) has the molecular formula C14H12F3NO2 and a molecular weight of 283.25 g/mol. Its IUPAC name is 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
PubChem CID168502443
Molecular FormulaC14H12F3NO2
Molecular Weight283.25 g/mol
Exact Mass283.08
IUPAC Name4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2ccccc2OCC(F)(F)F)C1
InChIInChI=1S/C14H12F3NO2/c1-2-10-7-13(19)18(8-10)11-5-3-4-6-12(11)20-9-14(15,16)17/h1,3-6,10H,7-9H2
InChIKeyKZWIIMKVSJLEOZ-UHFFFAOYSA-N
XLogP2.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.25
LogP ≤ 52.61
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-ethynyl-1-(2-phenylmethoxyphenyl)pyrrolidin-2-one
CID 168502446
4-chloro-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one
CID 168689411
5-oxo-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-sulfonamide
CID 168719005
1-(2-ethoxy-4-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168500548
4-ethynyl-1-(2-piperidin-1-ylphenyl)pyrrolidin-2-one
CID 168502435
4-ethynyl-1-[2-(pyrrolidin-1-ylmethyl)phenyl]pyrrolidin-2-one
CID 168502589
1-(2-fluorophenyl)-5-oxo-N-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 55507733
1-(2-dimethylphosphorylphenyl)-4-ethynylpyrrolidin-2-one
CID 168500963
1-[2-chloro-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502351
1-[2-bromo-4-(trifluoromethyl)phenyl]-4-ethynylpyrrolidin-2-one
CID 168502349
1-(2-ethoxyphenyl)-4-(2-methylbutan-2-yl)pyrrolidin-2-one
CID 137429706
1-(2-ethoxyphenyl)-4-methylpyrrolidin-2-one
CID 129259594

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one (CID 168502443) is 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one is C#CC1CC(=O)N(c2ccccc2OCC(F)(F)F)C1.
What is the InChIKey of 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one?
The InChIKey is KZWIIMKVSJLEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO2/c1-2-10-7-13(19)18(8-10)11-5-3-4-6-12(11)20-9-14(15,16)17/h1,3-6,10H,7-9H2.
What are the key properties of 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one?
4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one has a molecular weight of 283.25 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[2-(2,2,2-trifluoroethoxy)phenyl]pyrrolidin-2-one is sourced from PubChem (CID 168502443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).