1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid

C10H8F2N2O2 — CID 115543983

IUPAC1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ncn2CC(F)F
InChIInChI=1S/C10H8F2N2O2/c11-8(12)4-14-5-13-9-6(10(15)16)2-1-3-7(9)14/h1-3,5,8H,4H2,(H,15,16)
InChIKeyPVGCXORSWXCOIN-UHFFFAOYSA-N
MW226.18 g/mol
LogP2.00
Rot. Bonds3

About 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid

1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid (PubChem CID 115543983) has the molecular formula C10H8F2N2O2 and a molecular weight of 226.18 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
PubChem CID115543983
Molecular FormulaC10H8F2N2O2
Molecular Weight226.18 g/mol
Exact Mass226.06
IUPAC Name1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
SMILESO=C(O)c1cccc2c1ncn2CC(F)F
InChIInChI=1S/C10H8F2N2O2/c11-8(12)4-14-5-13-9-6(10(15)16)2-1-3-7(9)14/h1-3,5,8H,4H2,(H,15,16)
InChIKeyPVGCXORSWXCOIN-UHFFFAOYSA-N
XLogP2.00
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.18
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-methyl-3-pyrrolidin-1-ylpropyl)benzimidazole-4-carboxylic acid
CID 115543574
1-[2-(2-hydroxyethyl)pentyl]benzimidazole-4-carboxylic acid
CID 106116847
1-(5-amino-5-oxopentyl)benzimidazole-4-carboxylic acid
CID 114162760
1-[(1-methylcyclobutyl)methyl]benzimidazole-4-carboxylic acid
CID 114109191
1-[(2-hydroxycyclopentyl)methyl]benzimidazole-4-carboxylic acid
CID 115543820
1-[(1-methylpyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 114137775
1-[(3-methylphenyl)methyl]benzimidazole-4-carboxylic acid
CID 115543177
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
1-[(1-methylimidazol-2-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543615
1-[(2-methylpyrimidin-4-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543397
1-[[2-(hydroxymethyl)cyclohexyl]methyl]benzimidazole-4-carboxylic acid
CID 115543824
1-[(2-methyl-1,3-thiazol-5-yl)methyl]benzimidazole-4-carboxylic acid
CID 115543314

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid (CID 115543983) is 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid is O=C(O)c1cccc2c1ncn2CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid?
The InChIKey is PVGCXORSWXCOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O2/c11-8(12)4-14-5-13-9-6(10(15)16)2-1-3-7(9)14/h1-3,5,8H,4H2,(H,15,16).
What are the key properties of 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid?
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid has a molecular weight of 226.18 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).