2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid

C9H5F3N2O2 — CID 646135

IUPAC2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8/h1-3H,(H,13,14)(H,15,16)
InChIKeyKGOXEOVTUNSMPR-UHFFFAOYSA-N
MW230.14 g/mol
LogP2.28
Rot. Bonds1

About 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid

2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid (PubChem CID 646135) has the molecular formula C9H5F3N2O2 and a molecular weight of 230.14 g/mol. Its IUPAC name is 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid
PubChem CID646135
Molecular FormulaC9H5F3N2O2
Molecular Weight230.14 g/mol
Exact Mass230.03
IUPAC Name2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8/h1-3H,(H,13,14)(H,15,16)
InChIKeyKGOXEOVTUNSMPR-UHFFFAOYSA-N
XLogP2.28
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid?
The IUPAC name of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid (CID 646135) is 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid?
The InChIKey is KGOXEOVTUNSMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F3N2O2/c10-9(11,12)8-13-5-2-1-4(7(15)16)3-6(5)14-8/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid?
2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid has a molecular weight of 230.14 g/mol, XLogP of 2.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)-3H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 646135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).