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

C13H13F4NO3 — CID 58466093

IUPAC2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C13H13F4NO3/c14-8-1-2-11(10(5-8)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)
InChIKeyHBQWONQJGXBQPJ-UHFFFAOYSA-N
MW307.24 g/mol
LogP2.52
Rot. Bonds4

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

2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 58466093) has the molecular formula C13H13F4NO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
PubChem CID58466093
Molecular FormulaC13H13F4NO3
Molecular Weight307.24 g/mol
Exact Mass307.08
IUPAC Name2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ccc(F)cc2C(F)(F)F)C1
InChIInChI=1S/C13H13F4NO3/c14-8-1-2-11(10(5-8)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)
InChIKeyHBQWONQJGXBQPJ-UHFFFAOYSA-N
XLogP2.52
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3S)-1-[4-chloro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid
CID 58466083
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739
1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 67022287
2-[1-(2-carbamoyl-4-fluorophenyl)piperidin-4-yl]oxyacetic acid
CID 63902966
2-[1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 58466084
2-[1-[4-fluoro-3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetate
CID 58466069
2-[1-[4-cyano-3-(trifluoromethyl)phenyl]piperidin-4-yl]oxyacetic acid
CID 118525294
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N,N-dimethylpiperidin-4-amine
CID 86810891
4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methyl-1-methylsulfonylpiperazine
CID 91101131
2-[[5-[4-methyl-2-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-2-yl]oxy]acetic acid
CID 162561858
2-[1-[3-(trifluoromethyl)phenyl]sulfanylpyrrolidin-3-yl]oxyacetic acid
CID 143657903
2-[1-[1-(2,5-difluorophenyl)ethyl]piperidin-4-yl]oxyacetic acid
CID 65066035

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid (CID 58466093) is 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid is O=C(O)COC1CCN(c2ccc(F)cc2C(F)(F)F)C1.
What is the InChIKey of 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
The InChIKey is HBQWONQJGXBQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F4NO3/c14-8-1-2-11(10(5-8)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).
What are the key properties of 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid?
2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 307.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-fluoro-2-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 58466093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).