2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate

C13H12F4NO3- — CID 58466069

IUPAC2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
SMILESO=C([O-])COC1CCN(c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13F4NO3/c14-11-2-1-8(5-10(11)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)/p-1
InChIKeyYDYYVXAEZRXTMG-UHFFFAOYSA-M
MW306.24 g/mol
LogP1.19
Rot. Bonds4

About 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate

2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate (PubChem CID 58466069) has the molecular formula C13H12F4NO3- and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate.

Molecular Properties

Compound Name2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
PubChem CID58466069
Molecular FormulaC13H12F4NO3-
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
SMILESO=C([O-])COC1CCN(c2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C13H13F4NO3/c14-11-2-1-8(5-10(11)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)/p-1
InChIKeyYDYYVXAEZRXTMG-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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Related Compounds

2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 58466084
2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466083
2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466093
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739
N-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62513094
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylpiperidin-4-amine
CID 61228821
tert-butyl 2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetate;2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 161218067
4-(3-aminopyrrolidin-1-yl)-2-(trifluoromethyl)benzamide
CID 55029458
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-propoxypiperidine
CID 134697243
1-[4-amino-3-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 16787596
2-[4-[4-amino-3-(trifluoromethyl)anilino]cyclohexyl]oxy-1-[4-[4-chloro-3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 143820551

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The IUPAC name of 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate (CID 58466069) is 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate.
What is the SMILES notation for 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The canonical SMILES for 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate is O=C([O-])COC1CCN(c2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
The InChIKey is YDYYVXAEZRXTMG-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13F4NO3/c14-11-2-1-8(5-10(11)13(15,16)17)18-4-3-9(6-18)21-7-12(19)20/h1-2,5,9H,3-4,6-7H2,(H,19,20)/p-1.
What are the key properties of 2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate?
2-[1-[4-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-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate is sourced from PubChem (CID 58466069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).