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

C13H9F3O4 — CID 11219885

IUPAC5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILESCC1(c2cccc(C(F)(F)F)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C13H9F3O4/c1-12(10(17)6-9(20-12)11(18)19)7-3-2-4-8(5-7)13(14,15)16/h2-6H,1H3,(H,18,19)
InChIKeyGIOPESNBNCSBLX-UHFFFAOYSA-N
MW286.21 g/mol
LogP2.49
Rot. Bonds2

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

5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid (PubChem CID 11219885) has the molecular formula C13H9F3O4 and a molecular weight of 286.21 g/mol. Its IUPAC name is 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
PubChem CID11219885
Molecular FormulaC13H9F3O4
Molecular Weight286.21 g/mol
Exact Mass286.05
IUPAC Name5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILESCC1(c2cccc(C(F)(F)F)c2)OC(C(=O)O)=CC1=O
InChIInChI=1S/C13H9F3O4/c1-12(10(17)6-9(20-12)11(18)19)7-3-2-4-8(5-7)13(14,15)16/h2-6H,1H3,(H,18,19)
InChIKeyGIOPESNBNCSBLX-UHFFFAOYSA-N
XLogP2.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid (CID 11219885) is 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid is CC1(c2cccc(C(F)(F)F)c2)OC(C(=O)O)=CC1=O.
What is the InChIKey of 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The InChIKey is GIOPESNBNCSBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3O4/c1-12(10(17)6-9(20-12)11(18)19)7-3-2-4-8(5-7)13(14,15)16/h2-6H,1H3,(H,18,19).
What are the key properties of 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid has a molecular weight of 286.21 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-oxo-5-[3-(trifluoromethyl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 11219885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).