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

C13H12F4NO3- — CID 58466084

IUPAC2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
SMILESO=C([O-])COC1CCN(c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C13H13F4NO3/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)/p-1
InChIKeyYTDAMKGGAWZLSJ-UHFFFAOYSA-M
MW306.24 g/mol
LogP1.19
Rot. Bonds4

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

2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate (PubChem CID 58466084) has the molecular formula C13H12F4NO3- and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate.

Molecular Properties

Compound Name2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
PubChem CID58466084
Molecular FormulaC13H12F4NO3-
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
SMILESO=C([O-])COC1CCN(c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C13H13F4NO3/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)/p-1
InChIKeyYTDAMKGGAWZLSJ-UHFFFAOYSA-M
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The IUPAC name of 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate (CID 58466084) is 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate.
What is the SMILES notation for 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The canonical SMILES for 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate is O=C([O-])COC1CCN(c2cccc(C(F)(F)F)c2F)C1.
What is the InChIKey of 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The InChIKey is YTDAMKGGAWZLSJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F4NO3/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)/p-1.
What are the key properties of 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate has a molecular weight of 306.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate is sourced from PubChem (CID 58466084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).