1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one

C14H14F3NO2 — CID 68582866

IUPAC1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one
SMILESO=C1C(C(=O)C(F)(F)F)CCN1CCc1ccccc1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)12(19)11-7-9-18(13(11)20)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyCOLRHQFUOKOJEG-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.21
Rot. Bonds4

About 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one

1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one (PubChem CID 68582866) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one
PubChem CID68582866
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one
SMILESO=C1C(C(=O)C(F)(F)F)CCN1CCc1ccccc1
InChIInChI=1S/C14H14F3NO2/c15-14(16,17)12(19)11-7-9-18(13(11)20)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2
InChIKeyCOLRHQFUOKOJEG-UHFFFAOYSA-N
XLogP2.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-amino-1-(2-phenylethyl)pyrrolidin-2-one
CID 11096743
3-benzyl-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741125
3-[(4-methylphenyl)methyl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 59741259
1-(2-phenylethyl)-3-(1-phenylselanylethenyl)azepan-2-one
CID 101476539
3-[(2-hydroxyphenyl)methyl]-1-(2-phenylethyl)piperidin-2-one
CID 122209783
(3R)-3-amino-1-(3-phenylpropyl)pyrrolidin-2-one
CID 94237309
1-(2-phenylethyl)-3-pyridin-2-ylpiperidin-2-one
CID 141063687
acetylene;ethylbenzene;(3S)-1-(2-methoxyethyl)-2-oxopyrrolidine-3-carboxylic acid
CID 142337344
2,2,2-trifluoro-N-phenyl-N-[1-(2-phenylethyl)piperidin-4-yl]acetamide
CID 155907714
2-oxo-1-[3-[3-(4-phenylmethoxyphenyl)propanoylamino]propyl]pyrrolidine-3-carboxamide
CID 23297608
(3R)-3-(1-cyclopentylpiperidin-4-yl)-1-(2-phenylethyl)azepan-2-one
CID 92631748
(3S)-1-benzyl-3-(3-methylbutanoyl)pyrrolidin-2-one
CID 67492991

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one?
The IUPAC name of 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one (CID 68582866) is 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one?
The canonical SMILES for 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one is O=C1C(C(=O)C(F)(F)F)CCN1CCc1ccccc1.
What is the InChIKey of 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one?
The InChIKey is COLRHQFUOKOJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c15-14(16,17)12(19)11-7-9-18(13(11)20)8-6-10-4-2-1-3-5-10/h1-5,11H,6-9H2.
What are the key properties of 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one?
1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one has a molecular weight of 285.26 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-3-(2,2,2-trifluoroacetyl)pyrrolidin-2-one is sourced from PubChem (CID 68582866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).