5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid

C8H4ClFN2O2 — CID 68636952

IUPAC5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C8H4ClFN2O2/c9-3-1-5-6(2-4(3)10)12-7(11-5)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyNFDVGRPDVCCUKM-UHFFFAOYSA-N
MW214.58 g/mol
LogP2.05
Rot. Bonds1

About 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid

5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid (PubChem CID 68636952) has the molecular formula C8H4ClFN2O2 and a molecular weight of 214.58 g/mol. Its IUPAC name is 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid
PubChem CID68636952
Molecular FormulaC8H4ClFN2O2
Molecular Weight214.58 g/mol
Exact Mass213.99
IUPAC Name5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid
SMILESO=C(O)c1nc2cc(Cl)c(F)cc2[nH]1
InChIInChI=1S/C8H4ClFN2O2/c9-3-1-5-6(2-4(3)10)12-7(11-5)8(13)14/h1-2H,(H,11,12)(H,13,14)
InChIKeyNFDVGRPDVCCUKM-UHFFFAOYSA-N
XLogP2.05
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.58
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid?
The IUPAC name of 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid (CID 68636952) is 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid.
What is the SMILES notation for 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid?
The canonical SMILES for 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid is O=C(O)c1nc2cc(Cl)c(F)cc2[nH]1.
What is the InChIKey of 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid?
The InChIKey is NFDVGRPDVCCUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClFN2O2/c9-3-1-5-6(2-4(3)10)12-7(11-5)8(13)14/h1-2H,(H,11,12)(H,13,14).
What are the key properties of 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid?
5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid has a molecular weight of 214.58 g/mol, XLogP of 2.05, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-fluoro-1H-benzimidazole-2-carboxylic acid is sourced from PubChem (CID 68636952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).