1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one

C12H13F2NO2 — CID 42646403

IUPAC1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one
SMILESO=C1CCC(O)(C(F)F)N1Cc1ccccc1
InChIInChI=1S/C12H13F2NO2/c13-11(14)12(17)7-6-10(16)15(12)8-9-4-2-1-3-5-9/h1-5,11,17H,6-8H2
InChIKeyQTFFXMWORZAFOR-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.76
Rot. Bonds3

About 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one

1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one (PubChem CID 42646403) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one
PubChem CID42646403
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one
SMILESO=C1CCC(O)(C(F)F)N1Cc1ccccc1
InChIInChI=1S/C12H13F2NO2/c13-11(14)12(17)7-6-10(16)15(12)8-9-4-2-1-3-5-9/h1-5,11,17H,6-8H2
InChIKeyQTFFXMWORZAFOR-UHFFFAOYSA-N
XLogP1.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(Phenylmethyl)-2,5-pyrrolidinedione
CID 95241
1-Benzyl-3-pyrrolidone
CID 79176
5-Oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylic acid
CID 616196
1-Benzyl-5-oxo-pyrrolidine-3-carboxylic acid
CID 99024
1-(4-Fluorobenzyl)-5-oxopyrrolidine-3-carboxylic acid
CID 2780702
2-Pyrrolidinone, 1-ethyl-5-hydroxy-5-(3-(trifluoromethyl)phenyl)-
CID 3044238
2-Pyrrolidinone, 5-methoxy-1-(phenylmethyl)-, (+-)-
CID 3077957
2-Pyrrolidinone, 1-((4-fluorophenyl)methyl)-
CID 3045446
1-Benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 178824
(3R)-5-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylic acid
CID 723633
(3R)-5-oxo-1-((1R)-1-phenylethyl)pyrrolidine-3-carboxylic acid
CID 723634
5-Oxo-1-[4-(trifluoromethyl)benzyl]pyrrolidine-3-carboxylic acid
CID 2739201

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one?
The IUPAC name of 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one (CID 42646403) is 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one.
What is the SMILES notation for 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one?
The canonical SMILES for 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one is O=C1CCC(O)(C(F)F)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one?
The InChIKey is QTFFXMWORZAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c13-11(14)12(17)7-6-10(16)15(12)8-9-4-2-1-3-5-9/h1-5,11,17H,6-8H2.
What are the key properties of 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one?
1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one has a molecular weight of 241.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-(difluoromethyl)-5-hydroxypyrrolidin-2-one is sourced from PubChem (CID 42646403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).