2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid

C13H14F3NO3 — CID 117094912

IUPAC2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC2(C(F)(F)F)CCNC2)cc1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)12(5-6-17-8-12)20-10-3-1-9(2-4-10)7-11(18)19/h1-4,17H,5-8H2,(H,18,19)
InChIKeyMNLTWHARLDVPSV-UHFFFAOYSA-N
MW289.25 g/mol
LogP1.99
Rot. Bonds4

About 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid

2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid (PubChem CID 117094912) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid
PubChem CID117094912
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Name2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid
SMILESO=C(O)Cc1ccc(OC2(C(F)(F)F)CCNC2)cc1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)12(5-6-17-8-12)20-10-3-1-9(2-4-10)7-11(18)19/h1-4,17H,5-8H2,(H,18,19)
InChIKeyMNLTWHARLDVPSV-UHFFFAOYSA-N
XLogP1.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid?
The IUPAC name of 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid (CID 117094912) is 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid.
What is the SMILES notation for 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid?
The canonical SMILES for 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid is O=C(O)Cc1ccc(OC2(C(F)(F)F)CCNC2)cc1.
What is the InChIKey of 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid?
The InChIKey is MNLTWHARLDVPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)12(5-6-17-8-12)20-10-3-1-9(2-4-10)7-11(18)19/h1-4,17H,5-8H2,(H,18,19).
What are the key properties of 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid?
2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid has a molecular weight of 289.25 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(trifluoromethyl)pyrrolidin-3-yl]oxyphenyl]acetic acid is sourced from PubChem (CID 117094912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).