4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid

C9H6F2N2O2 — CID 131609729

IUPAC4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cnc2c1C(F)F
InChIInChI=1S/C9H6F2N2O2/c10-8(11)6-4(9(14)15)1-2-5-7(6)13-3-12-5/h1-3,8H,(H,12,13)(H,14,15)
InChIKeyYGGGNBFHJFXIBL-UHFFFAOYSA-N
MW212.16 g/mol
LogP2.20
Rot. Bonds2

About 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid

4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid (PubChem CID 131609729) has the molecular formula C9H6F2N2O2 and a molecular weight of 212.16 g/mol. Its IUPAC name is 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
PubChem CID131609729
Molecular FormulaC9H6F2N2O2
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2[nH]cnc2c1C(F)F
InChIInChI=1S/C9H6F2N2O2/c10-8(11)6-4(9(14)15)1-2-5-7(6)13-3-12-5/h1-3,8H,(H,12,13)(H,14,15)
InChIKeyYGGGNBFHJFXIBL-UHFFFAOYSA-N
XLogP2.20
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid?
The IUPAC name of 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid (CID 131609729) is 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid.
What is the SMILES notation for 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid?
The canonical SMILES for 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid is O=C(O)c1ccc2[nH]cnc2c1C(F)F.
What is the InChIKey of 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid?
The InChIKey is YGGGNBFHJFXIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2N2O2/c10-8(11)6-4(9(14)15)1-2-5-7(6)13-3-12-5/h1-3,8H,(H,12,13)(H,14,15).
What are the key properties of 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid?
4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid has a molecular weight of 212.16 g/mol, XLogP of 2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-1H-benzimidazole-5-carboxylic acid is sourced from PubChem (CID 131609729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).