1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one

C12H12F3NO — CID 62880789

IUPAC1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one
SMILESO=C1CCN(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)11-4-2-1-3-9(11)7-16-6-5-10(17)8-16/h1-4H,5-8H2
InChIKeyXIPNVIFBVOKGDH-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.48
Rot. Bonds2

About 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one

1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one (PubChem CID 62880789) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one.

Molecular Properties

Compound Name1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one
PubChem CID62880789
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one
SMILESO=C1CCN(Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO/c13-12(14,15)11-4-2-1-3-9(11)7-16-6-5-10(17)8-16/h1-4H,5-8H2
InChIKeyXIPNVIFBVOKGDH-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one?
The IUPAC name of 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one (CID 62880789) is 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one.
What is the SMILES notation for 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one?
The canonical SMILES for 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one is O=C1CCN(Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one?
The InChIKey is XIPNVIFBVOKGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-12(14,15)11-4-2-1-3-9(11)7-16-6-5-10(17)8-16/h1-4H,5-8H2.
What are the key properties of 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one?
1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one has a molecular weight of 243.23 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-one is sourced from PubChem (CID 62880789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).