potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate

C13H12F4KNO3 — CID 67022348

IUPACpotassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
SMILESO=C([O-])COC1CCN(c2cccc(C(F)(F)F)c2F)C1.[K+]
InChIInChI=1S/C13H13F4NO3.K/c14-12-9(13(15,16)17)2-1-3-10(12)18-5-4-8(6-18)21-7-11(19)20;/h1-3,8H,4-7H2,(H,19,20);/q;+1/p-1
InChIKeyNXBNJQSIROBTLE-UHFFFAOYSA-M
MW345.33 g/mol
LogP-1.81
Rot. Bonds4

About potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate

potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate (PubChem CID 67022348) has the molecular formula C13H12F4KNO3 and a molecular weight of 345.33 g/mol. Its IUPAC name is potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate.

Molecular Properties

Compound Namepotassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
PubChem CID67022348
Molecular FormulaC13H12F4KNO3
Molecular Weight345.33 g/mol
Exact Mass345.04
IUPAC Namepotassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
SMILESO=C([O-])COC1CCN(c2cccc(C(F)(F)F)c2F)C1.[K+]
InChIInChI=1S/C13H13F4NO3.K/c14-12-9(13(15,16)17)2-1-3-10(12)18-5-4-8(6-18)21-7-11(19)20;/h1-3,8H,4-7H2,(H,19,20);/q;+1/p-1
InChIKeyNXBNJQSIROBTLE-UHFFFAOYSA-M
XLogP-1.81
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 5-1.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The IUPAC name of potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate (CID 67022348) is potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate.
What is the SMILES notation for potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The canonical SMILES for potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate is O=C([O-])COC1CCN(c2cccc(C(F)(F)F)c2F)C1.[K+].
What is the InChIKey of potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The InChIKey is NXBNJQSIROBTLE-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F4NO3.K/c14-12-9(13(15,16)17)2-1-3-10(12)18-5-4-8(6-18)21-7-11(19)20;/h1-3,8H,4-7H2,(H,19,20);/q;+1/p-1.
What are the key properties of potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate has a molecular weight of 345.33 g/mol, XLogP of -1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate is sourced from PubChem (CID 67022348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).