[2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C12H10F5NO2 — CID 155227453

IUPAC[2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCCC1c1cc(F)ccc1F)C(F)(F)F
InChIInChI=1S/C12H10F5NO2/c13-7-3-4-9(14)8(6-7)10-2-1-5-18(10)20-11(19)12(15,16)17/h3-4,6,10H,1-2,5H2
InChIKeyGWTJRSDZOGYUFL-UHFFFAOYSA-N
MW295.21 g/mol
LogP3.12
Rot. Bonds2

About [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 155227453) has the molecular formula C12H10F5NO2 and a molecular weight of 295.21 g/mol. Its IUPAC name is [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID155227453
Molecular FormulaC12H10F5NO2
Molecular Weight295.21 g/mol
Exact Mass295.06
IUPAC Name[2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCCC1c1cc(F)ccc1F)C(F)(F)F
InChIInChI=1S/C12H10F5NO2/c13-7-3-4-9(14)8(6-7)10-2-1-5-18(10)20-11(19)12(15,16)17/h3-4,6,10H,1-2,5H2
InChIKeyGWTJRSDZOGYUFL-UHFFFAOYSA-N
XLogP3.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.21
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hydroxylamine, O-acetyl-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3024373
Ethanone, 2,2,2-trifluoro-1-(2-phenyl-1-pyrrolidinyl)-
CID 13496904
(3R,4R)-2-benzyl-3,4-dimethyl-1,2-oxazolidin-5-one
CID 11390109
p-Fluorophenylpyrrolidinol
CID 146681454
2-Benzyl-1,2-oxazolidin-5-one
CID 13358928
Benzyl(triethyl)azanium;2,2,2-trifluoroacetate
CID 22399837
(Dibenzylamino) 2,2,2-trifluoroacetate
CID 57038563
(1-Benzylpiperidin-1-ium-1-yl) 2,2,2-trifluoroacetate
CID 57468110
[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 66691685
(3,3-Difluoro-4-phenylpyrrolidin-1-yl) acetate
CID 67974791
[(3S)-3-[cyclopentyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrrolidin-1-yl] acetate
CID 69062535
[(2S)-4-(2,5-difluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl] acetate
CID 69703481

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 155227453) is [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCCC1c1cc(F)ccc1F)C(F)(F)F.
What is the InChIKey of [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is GWTJRSDZOGYUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F5NO2/c13-7-3-4-9(14)8(6-7)10-2-1-5-18(10)20-11(19)12(15,16)17/h3-4,6,10H,1-2,5H2.
What are the key properties of [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 295.21 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 155227453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).