5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one

C13H14F3NO — CID 117018061

IUPAC5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-12(2)7-9(18)8-17(12)11-6-4-3-5-10(11)13(14,15)16/h3-6H,7-8H2,1-2H3
InChIKeyHPYSFMKRJOMOJP-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.26
Rot. Bonds1

About 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one

5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one (PubChem CID 117018061) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one.

Molecular Properties

Compound Name5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one
PubChem CID117018061
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one
SMILESCC1(C)CC(=O)CN1c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-12(2)7-9(18)8-17(12)11-6-4-3-5-10(11)13(14,15)16/h3-6H,7-8H2,1-2H3
InChIKeyHPYSFMKRJOMOJP-UHFFFAOYSA-N
XLogP3.26
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one?
The IUPAC name of 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one (CID 117018061) is 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one.
What is the SMILES notation for 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one?
The canonical SMILES for 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one is CC1(C)CC(=O)CN1c1ccccc1C(F)(F)F.
What is the InChIKey of 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one?
The InChIKey is HPYSFMKRJOMOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-12(2)7-9(18)8-17(12)11-6-4-3-5-10(11)13(14,15)16/h3-6H,7-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one?
5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one has a molecular weight of 257.25 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrolidin-3-one is sourced from PubChem (CID 117018061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).