2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid

C16H13FN2O2 — CID 62649956

IUPAC2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid
SMILESCc1cc2ncn(-c3c(F)cccc3C(=O)O)c2cc1C
InChIInChI=1S/C16H13FN2O2/c1-9-6-13-14(7-10(9)2)19(8-18-13)15-11(16(20)21)4-3-5-12(15)17/h3-8H,1-2H3,(H,20,21)
InChIKeyXBSZHAGHTBIOIH-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.48
Rot. Bonds2

About 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid

2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid (PubChem CID 62649956) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid
PubChem CID62649956
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid
SMILESCc1cc2ncn(-c3c(F)cccc3C(=O)O)c2cc1C
InChIInChI=1S/C16H13FN2O2/c1-9-6-13-14(7-10(9)2)19(8-18-13)15-11(16(20)21)4-3-5-12(15)17/h3-8H,1-2H3,(H,20,21)
InChIKeyXBSZHAGHTBIOIH-UHFFFAOYSA-N
XLogP3.48
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid?
The IUPAC name of 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid (CID 62649956) is 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid.
What is the SMILES notation for 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid?
The canonical SMILES for 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid is Cc1cc2ncn(-c3c(F)cccc3C(=O)O)c2cc1C.
What is the InChIKey of 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid?
The InChIKey is XBSZHAGHTBIOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c1-9-6-13-14(7-10(9)2)19(8-18-13)15-11(16(20)21)4-3-5-12(15)17/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid?
2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid has a molecular weight of 284.29 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethylbenzimidazol-1-yl)-3-fluorobenzoic acid is sourced from PubChem (CID 62649956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).