2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid

C12H11FN2O2 — CID 62649127

IUPAC2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid
SMILESCc1ncn(-c2c(F)cccc2C(=O)O)c1C
InChIInChI=1S/C12H11FN2O2/c1-7-8(2)15(6-14-7)11-9(12(16)17)4-3-5-10(11)13/h3-6H,1-2H3,(H,16,17)
InChIKeyLWBXHSJQUCGDBZ-UHFFFAOYSA-N
MW234.23 g/mol
LogP2.33
Rot. Bonds2

About 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid

2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid (PubChem CID 62649127) has the molecular formula C12H11FN2O2 and a molecular weight of 234.23 g/mol. Its IUPAC name is 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid
PubChem CID62649127
Molecular FormulaC12H11FN2O2
Molecular Weight234.23 g/mol
Exact Mass234.08
IUPAC Name2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid
SMILESCc1ncn(-c2c(F)cccc2C(=O)O)c1C
InChIInChI=1S/C12H11FN2O2/c1-7-8(2)15(6-14-7)11-9(12(16)17)4-3-5-10(11)13/h3-6H,1-2H3,(H,16,17)
InChIKeyLWBXHSJQUCGDBZ-UHFFFAOYSA-N
XLogP2.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid (CID 62649127) is 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid is Cc1ncn(-c2c(F)cccc2C(=O)O)c1C.
What is the InChIKey of 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is LWBXHSJQUCGDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2/c1-7-8(2)15(6-14-7)11-9(12(16)17)4-3-5-10(11)13/h3-6H,1-2H3,(H,16,17).
What are the key properties of 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid?
2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 234.23 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethylimidazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 62649127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).