(4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate

C12H13F2NO2 — CID 123223931

IUPAC(4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate
SMILESCC(=O)OC1NCC(F)(F)C1c1ccccc1
InChIInChI=1S/C12H13F2NO2/c1-8(16)17-11-10(12(13,14)7-15-11)9-5-3-2-4-6-9/h2-6,10-11,15H,7H2,1H3
InChIKeyGOAVFCILGNVJIA-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.90
Rot. Bonds2

About (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate

(4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate (PubChem CID 123223931) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate.

Molecular Properties

Compound Name(4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate
PubChem CID123223931
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name(4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate
SMILESCC(=O)OC1NCC(F)(F)C1c1ccccc1
InChIInChI=1S/C12H13F2NO2/c1-8(16)17-11-10(12(13,14)7-15-11)9-5-3-2-4-6-9/h2-6,10-11,15H,7H2,1H3
InChIKeyGOAVFCILGNVJIA-UHFFFAOYSA-N
XLogP1.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-oxo-3-phenylazetidin-2-yl) acetate
CID 18318993
[(4S,5R)-5-acetyloxyimidazolidin-4-yl] acetate
CID 94839790
methyl 2-(4-bromophenyl)-1-fluoro-3-phenylcyclopropane-1-carboxylate
CID 118237237
acetic acid;2,5-diphenylpiperazine
CID 157254746
cis-(1R,3S)-2,2-difluoro-3-phenylcyclopropane-1-carboxylic acid
CID 95241079
[(1R,2R,3R,6R)-2-hydroxy-3,6-diphenylcyclohexyl] acetate
CID 38361315
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
(3R)-5-acetyl-3,4-diphenylpyrrolidine-3-carbonitrile
CID 167030258
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879
[(4-phenylcyclohexyl)amino] acetate
CID 91400059
(5-phenyloxolan-2-yl) acetate
CID 121009133
(2-phenyl-3-azabicyclo[3.1.0]hexan-1-yl) acetate
CID 58907322

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate?
The IUPAC name of (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate (CID 123223931) is (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate.
What is the SMILES notation for (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate?
The canonical SMILES for (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate is CC(=O)OC1NCC(F)(F)C1c1ccccc1.
What is the InChIKey of (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate?
The InChIKey is GOAVFCILGNVJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-8(16)17-11-10(12(13,14)7-15-11)9-5-3-2-4-6-9/h2-6,10-11,15H,7H2,1H3.
What are the key properties of (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate?
(4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate has a molecular weight of 241.24 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-phenylpyrrolidin-2-yl) acetate is sourced from PubChem (CID 123223931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).