3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid

C16H8F4N2O2 — CID 71117907

IUPAC3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
InChIInChI=1S/C16H8F4N2O2/c17-8-1-3-9(4-2-8)22-12(16(23)24)7-21-15(22)13-10(18)5-6-11(19)14(13)20/h1-7H,(H,23,24)
InChIKeyFBTIWMHGKQIZGM-UHFFFAOYSA-N
MW336.24 g/mol
LogP3.79
Rot. Bonds3

About 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid

3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid (PubChem CID 71117907) has the molecular formula C16H8F4N2O2 and a molecular weight of 336.24 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid
PubChem CID71117907
Molecular FormulaC16H8F4N2O2
Molecular Weight336.24 g/mol
Exact Mass336.05
IUPAC Name3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2c(F)ccc(F)c2F)n1-c1ccc(F)cc1
InChIInChI=1S/C16H8F4N2O2/c17-8-1-3-9(4-2-8)22-12(16(23)24)7-21-15(22)13-10(18)5-6-11(19)14(13)20/h1-7H,(H,23,24)
InChIKeyFBTIWMHGKQIZGM-UHFFFAOYSA-N
XLogP3.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.24
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid (CID 71117907) is 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid is O=C(O)c1cnc(-c2c(F)ccc(F)c2F)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is FBTIWMHGKQIZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F4N2O2/c17-8-1-3-9(4-2-8)22-12(16(23)24)7-21-15(22)13-10(18)5-6-11(19)14(13)20/h1-7H,(H,23,24).
What are the key properties of 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid?
3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 336.24 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-(2,3,6-trifluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 71117907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).