5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one

C13H15F2NO — CID 113441337

IUPAC5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
SMILESCC1(Cc2ccc(C(F)F)cc2)CCC(=O)N1
InChIInChI=1S/C13H15F2NO/c1-13(7-6-11(17)16-13)8-9-2-4-10(5-3-9)12(14)15/h2-5,12H,6-8H2,1H3,(H,16,17)
InChIKeyVQRQMAVKRKSPTB-UHFFFAOYSA-N
MW239.27 g/mol
LogP2.84
Rot. Bonds3

About 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one

5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one (PubChem CID 113441337) has the molecular formula C13H15F2NO and a molecular weight of 239.27 g/mol. Its IUPAC name is 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
PubChem CID113441337
Molecular FormulaC13H15F2NO
Molecular Weight239.27 g/mol
Exact Mass239.11
IUPAC Name5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one
SMILESCC1(Cc2ccc(C(F)F)cc2)CCC(=O)N1
InChIInChI=1S/C13H15F2NO/c1-13(7-6-11(17)16-13)8-9-2-4-10(5-3-9)12(14)15/h2-5,12H,6-8H2,1H3,(H,16,17)
InChIKeyVQRQMAVKRKSPTB-UHFFFAOYSA-N
XLogP2.84
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The IUPAC name of 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one (CID 113441337) is 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one.
What is the SMILES notation for 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The canonical SMILES for 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one is CC1(Cc2ccc(C(F)F)cc2)CCC(=O)N1.
What is the InChIKey of 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
The InChIKey is VQRQMAVKRKSPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO/c1-13(7-6-11(17)16-13)8-9-2-4-10(5-3-9)12(14)15/h2-5,12H,6-8H2,1H3,(H,16,17).
What are the key properties of 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one?
5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one has a molecular weight of 239.27 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethyl)phenyl]methyl]-5-methylpyrrolidin-2-one is sourced from PubChem (CID 113441337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).