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

C12H12F4N2O — CID 107529260

IUPAC5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C12H12F4N2O/c13-10-3-1-7(5-9(10)12(14,15)16)17-6-8-2-4-11(19)18-8/h1,3,5,8,17H,2,4,6H2,(H,18,19)
InChIKeyDQISHHPYHLMPDU-UHFFFAOYSA-N
MW276.23 g/mol
LogP2.54
Rot. Bonds3

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

5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one (PubChem CID 107529260) has the molecular formula C12H12F4N2O and a molecular weight of 276.23 g/mol. Its IUPAC name is 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one
PubChem CID107529260
Molecular FormulaC12H12F4N2O
Molecular Weight276.23 g/mol
Exact Mass276.09
IUPAC Name5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one
SMILESO=C1CCC(CNc2ccc(F)c(C(F)(F)F)c2)N1
InChIInChI=1S/C12H12F4N2O/c13-10-3-1-7(5-9(10)12(14,15)16)17-6-8-2-4-11(19)18-8/h1,3,5,8,17H,2,4,6H2,(H,18,19)
InChIKeyDQISHHPYHLMPDU-UHFFFAOYSA-N
XLogP2.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.23
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one?
The IUPAC name of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one (CID 107529260) is 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one is O=C1CCC(CNc2ccc(F)c(C(F)(F)F)c2)N1.
What is the InChIKey of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one?
The InChIKey is DQISHHPYHLMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O/c13-10-3-1-7(5-9(10)12(14,15)16)17-6-8-2-4-11(19)18-8/h1,3,5,8,17H,2,4,6H2,(H,18,19).
What are the key properties of 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one?
5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one has a molecular weight of 276.23 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 107529260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).