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

C12H6ClF3O4 — CID 125355388

IUPAC5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)c(OC(F)(F)F)c2)o1
InChIInChI=1S/C12H6ClF3O4/c13-7-2-1-6(5-10(7)20-12(14,15)16)8-3-4-9(19-8)11(17)18/h1-5H,(H,17,18)
InChIKeyZIZYFEMBQSVZPA-UHFFFAOYSA-N
MW306.62 g/mol
LogP4.20
Rot. Bonds3

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

5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid (PubChem CID 125355388) has the molecular formula C12H6ClF3O4 and a molecular weight of 306.62 g/mol. Its IUPAC name is 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
PubChem CID125355388
Molecular FormulaC12H6ClF3O4
Molecular Weight306.62 g/mol
Exact Mass305.99
IUPAC Name5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)c(OC(F)(F)F)c2)o1
InChIInChI=1S/C12H6ClF3O4/c13-7-2-1-6(5-10(7)20-12(14,15)16)8-3-4-9(19-8)11(17)18/h1-5H,(H,17,18)
InChIKeyZIZYFEMBQSVZPA-UHFFFAOYSA-N
XLogP4.20
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 ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid (CID 125355388) is 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(Cl)c(OC(F)(F)F)c2)o1.
What is the InChIKey of 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid?
The InChIKey is ZIZYFEMBQSVZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3O4/c13-7-2-1-6(5-10(7)20-12(14,15)16)8-3-4-9(19-8)11(17)18/h1-5H,(H,17,18).
What are the key properties of 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid?
5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid has a molecular weight of 306.62 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-(trifluoromethoxy)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 125355388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).