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

C12H6ClF3O4 — CID 46779209

IUPAC5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2Cl)o1
InChIInChI=1S/C12H6ClF3O4/c13-10-6(12(14,15)16)2-1-3-7(10)19-9-5-4-8(20-9)11(17)18/h1-5H,(H,17,18)
InChIKeyJGBBEDOGDOMTJG-UHFFFAOYSA-N
MW306.62 g/mol
LogP4.44
Rot. Bonds3

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

5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid (PubChem CID 46779209) has the molecular formula C12H6ClF3O4 and a molecular weight of 306.62 g/mol. Its IUPAC name is 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
PubChem CID46779209
Molecular FormulaC12H6ClF3O4
Molecular Weight306.62 g/mol
Exact Mass305.99
IUPAC Name5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2Cl)o1
InChIInChI=1S/C12H6ClF3O4/c13-10-6(12(14,15)16)2-1-3-7(10)19-9-5-4-8(20-9)11(17)18/h1-5H,(H,17,18)
InChIKeyJGBBEDOGDOMTJG-UHFFFAOYSA-N
XLogP4.44
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
The IUPAC name of 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid (CID 46779209) is 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid is O=C(O)c1ccc(Oc2cccc(C(F)(F)F)c2Cl)o1.
What is the InChIKey of 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
The InChIKey is JGBBEDOGDOMTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3O4/c13-10-6(12(14,15)16)2-1-3-7(10)19-9-5-4-8(20-9)11(17)18/h1-5H,(H,17,18).
What are the key properties of 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid?
5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid has a molecular weight of 306.62 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-3-(trifluoromethyl)phenoxy]furan-2-carboxylic acid is sourced from PubChem (CID 46779209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).