2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid

C13H6F6O3 — CID 2778104

IUPAC2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)oc1C(F)(F)F
InChIInChI=1S/C13H6F6O3/c14-12(15,16)7-3-1-6(2-4-7)9-5-8(11(20)21)10(22-9)13(17,18)19/h1-5H,(H,20,21)
InChIKeyUMUWHXLZKPSRLI-UHFFFAOYSA-N
MW324.18 g/mol
LogP4.68
Rot. Bonds2

About 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid

2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid (PubChem CID 2778104) has the molecular formula C13H6F6O3 and a molecular weight of 324.18 g/mol. Its IUPAC name is 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid
PubChem CID2778104
Molecular FormulaC13H6F6O3
Molecular Weight324.18 g/mol
Exact Mass324.02
IUPAC Name2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)oc1C(F)(F)F
InChIInChI=1S/C13H6F6O3/c14-12(15,16)7-3-1-6(2-4-7)9-5-8(11(20)21)10(22-9)13(17,18)19/h1-5H,(H,20,21)
InChIKeyUMUWHXLZKPSRLI-UHFFFAOYSA-N
XLogP4.68
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.18
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid (CID 2778104) is 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid is O=C(O)c1cc(-c2ccc(C(F)(F)F)cc2)oc1C(F)(F)F.
What is the InChIKey of 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid?
The InChIKey is UMUWHXLZKPSRLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6O3/c14-12(15,16)7-3-1-6(2-4-7)9-5-8(11(20)21)10(22-9)13(17,18)19/h1-5H,(H,20,21).
What are the key properties of 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid?
2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid has a molecular weight of 324.18 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]furan-3-carboxylic acid is sourced from PubChem (CID 2778104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).