5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

C12H11F4NO — CID 104687151

IUPAC5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(Cc2ccc(F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C12H11F4NO/c13-10-3-1-7(6-9(10)12(14,15)16)5-8-2-4-11(18)17-8/h1,3,6,8H,2,4-5H2,(H,17,18)
InChIKeyGHKNAYBPKXWFPP-UHFFFAOYSA-N
MW261.22 g/mol
LogP2.67
Rot. Bonds2

About 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one

5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (PubChem CID 104687151) has the molecular formula C12H11F4NO and a molecular weight of 261.22 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
PubChem CID104687151
Molecular FormulaC12H11F4NO
Molecular Weight261.22 g/mol
Exact Mass261.08
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one
SMILESO=C1CCC(Cc2ccc(F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C12H11F4NO/c13-10-3-1-7(6-9(10)12(14,15)16)5-8-2-4-11(18)17-8/h1,3,6,8H,2,4-5H2,(H,17,18)
InChIKeyGHKNAYBPKXWFPP-UHFFFAOYSA-N
XLogP2.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.22
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one (CID 104687151) is 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is O=C1CCC(Cc2ccc(F)c(C(F)(F)F)c2)N1.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
The InChIKey is GHKNAYBPKXWFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F4NO/c13-10-3-1-7(6-9(10)12(14,15)16)5-8-2-4-11(18)17-8/h1,3,6,8H,2,4-5H2,(H,17,18).
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one?
5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one has a molecular weight of 261.22 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-one is sourced from PubChem (CID 104687151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).