4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one

C13H12FNO — CID 168501779

IUPAC4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccccc2F)C1
InChIInChI=1S/C13H12FNO/c1-2-10-7-13(16)15(8-10)9-11-5-3-4-6-12(11)14/h1,3-6,10H,7-9H2
InChIKeyFCDTVTHRNVDQRW-UHFFFAOYSA-N
MW217.24 g/mol
LogP1.81
Rot. Bonds2

About 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one

4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one (PubChem CID 168501779) has the molecular formula C13H12FNO and a molecular weight of 217.24 g/mol. Its IUPAC name is 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
PubChem CID168501779
Molecular FormulaC13H12FNO
Molecular Weight217.24 g/mol
Exact Mass217.09
IUPAC Name4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
SMILESC#CC1CC(=O)N(Cc2ccccc2F)C1
InChIInChI=1S/C13H12FNO/c1-2-10-7-13(16)15(8-10)9-11-5-3-4-6-12(11)14/h1,3-6,10H,7-9H2
InChIKeyFCDTVTHRNVDQRW-UHFFFAOYSA-N
XLogP1.81
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.24
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one
CID 168688746
1-[(2-fluorophenyl)methyl]-4-sulfanylpyrrolidin-2-one
CID 168709502
1-[(2-ethoxyphenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168500560
4-ethynyl-1-(1H-indol-7-ylmethyl)pyrrolidin-2-one
CID 168501798
1-[(3,5-difluorophenyl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501805
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653
4-ethynyl-1-(pyridin-2-ylmethyl)pyrrolidin-2-one
CID 168501874
1-[(2-fluorophenyl)methyl]-5-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113183477
4-ethynyl-1-(isoquinolin-1-ylmethyl)pyrrolidin-2-one
CID 168501873
N-[(2-chlorophenyl)methyl]-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183420
N-(2-bromophenyl)-1-[(2-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 113183492
1-[(1-benzylpyrazol-4-yl)methyl]-4-ethynylpyrrolidin-2-one
CID 168501848

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
The IUPAC name of 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one (CID 168501779) is 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one is C#CC1CC(=O)N(Cc2ccccc2F)C1.
What is the InChIKey of 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
The InChIKey is FCDTVTHRNVDQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FNO/c1-2-10-7-13(16)15(8-10)9-11-5-3-4-6-12(11)14/h1,3-6,10H,7-9H2.
What are the key properties of 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one?
4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one has a molecular weight of 217.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-1-[(2-fluorophenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 168501779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).