2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid

C17H12F6O3 — CID 59712997

IUPAC2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Oc1ccccc1C(F)(F)F)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O3/c1-15(14(24)25,10-5-4-6-11(9-10)16(18,19)20)26-13-8-3-2-7-12(13)17(21,22)23/h2-9H,1H3,(H,24,25)
InChIKeyCQAKMYNKZGIUAF-UHFFFAOYSA-N
MW378.27 g/mol
LogP5.10
Rot. Bonds4

About 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid

2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 59712997) has the molecular formula C17H12F6O3 and a molecular weight of 378.27 g/mol. Its IUPAC name is 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID59712997
Molecular FormulaC17H12F6O3
Molecular Weight378.27 g/mol
Exact Mass378.07
IUPAC Name2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid
SMILESCC(Oc1ccccc1C(F)(F)F)(C(=O)O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F6O3/c1-15(14(24)25,10-5-4-6-11(9-10)16(18,19)20)26-13-8-3-2-7-12(13)17(21,22)23/h2-9H,1H3,(H,24,25)
InChIKeyCQAKMYNKZGIUAF-UHFFFAOYSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.27
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid (CID 59712997) is 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid is CC(Oc1ccccc1C(F)(F)F)(C(=O)O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is CQAKMYNKZGIUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F6O3/c1-15(14(24)25,10-5-4-6-11(9-10)16(18,19)20)26-13-8-3-2-7-12(13)17(21,22)23/h2-9H,1H3,(H,24,25).
What are the key properties of 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid?
2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 378.27 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethyl)phenoxy]-2-[3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 59712997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).