2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

C13H12F5NO — CID 116572905

IUPAC2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H12F5NO/c14-9-2-1-8(10(15)6-9)5-11(20)12(13(16,17)18)3-4-19-7-12/h1-2,6,19H,3-5,7H2
InChIKeyNCGXGHPGLLKTEN-UHFFFAOYSA-N
MW293.23 g/mol
LogP2.62
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone

2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (PubChem CID 116572905) has the molecular formula C13H12F5NO and a molecular weight of 293.23 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
PubChem CID116572905
Molecular FormulaC13H12F5NO
Molecular Weight293.23 g/mol
Exact Mass293.08
IUPAC Name2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1F)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H12F5NO/c14-9-2-1-8(10(15)6-9)5-11(20)12(13(16,17)18)3-4-19-7-12/h1-2,6,19H,3-5,7H2
InChIKeyNCGXGHPGLLKTEN-UHFFFAOYSA-N
XLogP2.62
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.23
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone (CID 116572905) is 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is O=C(Cc1ccc(F)cc1F)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
The InChIKey is NCGXGHPGLLKTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F5NO/c14-9-2-1-8(10(15)6-9)5-11(20)12(13(16,17)18)3-4-19-7-12/h1-2,6,19H,3-5,7H2.
What are the key properties of 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone?
2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone has a molecular weight of 293.23 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 116572905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).