5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid

C12H6F4O4 — CID 51342150

IUPAC5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cc(F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H6F4O4/c13-7-3-6(12(14,15)16)4-8(5-7)19-10-2-1-9(20-10)11(17)18/h1-5H,(H,17,18)
InChIKeyMRBYFFDOXJVZMS-UHFFFAOYSA-N
MW290.17 g/mol
LogP3.93
Rot. Bonds3

About 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid

5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid (PubChem CID 51342150) has the molecular formula C12H6F4O4 and a molecular weight of 290.17 g/mol. Its IUPAC name is 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
PubChem CID51342150
Molecular FormulaC12H6F4O4
Molecular Weight290.17 g/mol
Exact Mass290.02
IUPAC Name5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cc(F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C12H6F4O4/c13-7-3-6(12(14,15)16)4-8(5-7)19-10-2-1-9(20-10)11(17)18/h1-5H,(H,17,18)
InChIKeyMRBYFFDOXJVZMS-UHFFFAOYSA-N
XLogP3.93
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
The IUPAC name of 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid (CID 51342150) is 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid.
What is the SMILES notation for 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
The canonical SMILES for 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid is O=C(O)c1ccc(Oc2cc(F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
The InChIKey is MRBYFFDOXJVZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F4O4/c13-7-3-6(12(14,15)16)4-8(5-7)19-10-2-1-9(20-10)11(17)18/h1-5H,(H,17,18).
What are the key properties of 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid has a molecular weight of 290.17 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-5-(trifluoromethyl)phenoxy]furan-2-carboxylic acid is sourced from PubChem (CID 51342150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).