3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid

C11H8F6O2 — CID 1268098

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h3-5H,1-2H2,(H,18,19)
InChIKeyLISLXJGPJUAEHU-UHFFFAOYSA-N
MW286.17 g/mol
LogP3.74
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid

3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid (PubChem CID 1268098) has the molecular formula C11H8F6O2 and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
PubChem CID1268098
Molecular FormulaC11H8F6O2
Molecular Weight286.17 g/mol
Exact Mass286.04
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H8F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h3-5H,1-2H2,(H,18,19)
InChIKeyLISLXJGPJUAEHU-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid (CID 1268098) is 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is LISLXJGPJUAEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F6O2/c12-10(13,14)7-3-6(1-2-9(18)19)4-8(5-7)11(15,16)17/h3-5H,1-2H2,(H,18,19).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid?
3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 286.17 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 1268098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).