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

C12H7F3O3 — CID 647499

IUPAC5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKeyIJPNRBZMRINMMR-UHFFFAOYSA-N
MW256.18 g/mol
LogP3.66
Rot. Bonds2

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

5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid (PubChem CID 647499) has the molecular formula C12H7F3O3 and a molecular weight of 256.18 g/mol. Its IUPAC name is 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
PubChem CID647499
Molecular FormulaC12H7F3O3
Molecular Weight256.18 g/mol
Exact Mass256.03
IUPAC Name5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1
InChIInChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17)
InChIKeyIJPNRBZMRINMMR-UHFFFAOYSA-N
XLogP3.66
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The IUPAC name of 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid (CID 647499) is 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid is O=C(O)c1ccc(-c2ccccc2C(F)(F)F)o1.
What is the InChIKey of 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
The InChIKey is IJPNRBZMRINMMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3O3/c13-12(14,15)8-4-2-1-3-7(8)9-5-6-10(18-9)11(16)17/h1-6H,(H,16,17).
What are the key properties of 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid?
5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid has a molecular weight of 256.18 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethyl)phenyl]furan-2-carboxylic acid is sourced from PubChem (CID 647499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).