4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid

C13H7F3N2O3 — CID 142499873

IUPAC4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(-n3cnc(C(F)(F)F)c3)cccc2o1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)11-5-18(6-17-11)8-2-1-3-9-7(8)4-10(21-9)12(19)20/h1-6H,(H,19,20)
InChIKeyRCKWAYWQPIJIMU-UHFFFAOYSA-N
MW296.20 g/mol
LogP3.34
Rot. Bonds2

About 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid

4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid (PubChem CID 142499873) has the molecular formula C13H7F3N2O3 and a molecular weight of 296.20 g/mol. Its IUPAC name is 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid
PubChem CID142499873
Molecular FormulaC13H7F3N2O3
Molecular Weight296.20 g/mol
Exact Mass296.04
IUPAC Name4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2c(-n3cnc(C(F)(F)F)c3)cccc2o1
InChIInChI=1S/C13H7F3N2O3/c14-13(15,16)11-5-18(6-17-11)8-2-1-3-9-7(8)4-10(21-9)12(19)20/h1-6H,(H,19,20)
InChIKeyRCKWAYWQPIJIMU-UHFFFAOYSA-N
XLogP3.34
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid (CID 142499873) is 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2c(-n3cnc(C(F)(F)F)c3)cccc2o1.
What is the InChIKey of 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid?
The InChIKey is RCKWAYWQPIJIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O3/c14-13(15,16)11-5-18(6-17-11)8-2-1-3-9-7(8)4-10(21-9)12(19)20/h1-6H,(H,19,20).
What are the key properties of 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid?
4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid has a molecular weight of 296.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethyl)imidazol-1-yl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142499873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).