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

C12H12F2N2O2 — CID 113332333

IUPAC1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1CC(F)F
InChIInChI=1S/C12H12F2N2O2/c1-2-10-15-11-7(12(17)18)4-3-5-8(11)16(10)6-9(13)14/h3-5,9H,2,6H2,1H3,(H,17,18)
InChIKeySGPZGAWESRJJDU-UHFFFAOYSA-N
MW254.24 g/mol
LogP2.56
Rot. Bonds4

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

1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid (PubChem CID 113332333) has the molecular formula C12H12F2N2O2 and a molecular weight of 254.24 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
PubChem CID113332333
Molecular FormulaC12H12F2N2O2
Molecular Weight254.24 g/mol
Exact Mass254.09
IUPAC Name1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid
SMILESCCc1nc2c(C(=O)O)cccc2n1CC(F)F
InChIInChI=1S/C12H12F2N2O2/c1-2-10-15-11-7(12(17)18)4-3-5-8(11)16(10)6-9(13)14/h3-5,9H,2,6H2,1H3,(H,17,18)
InChIKeySGPZGAWESRJJDU-UHFFFAOYSA-N
XLogP2.56
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115543775
1-(2-methylpropyl)-2-propylbenzimidazole-4-carboxylic acid
CID 113332174
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
CID 106432165
1-(2-cyclopropylethyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115543805
1-[2-(dimethylamino)propyl]-2-propylbenzimidazole-4-carboxylic acid
CID 115543429
2-ethyl-1-(1,2-oxazol-3-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543951
2-ethyl-1-[3-(2-hydroxyethoxy)propyl]benzimidazole-4-carboxylic acid
CID 106304934
2-ethyl-1-(2-thiophen-2-ylethyl)benzimidazole-4-carboxylic acid
CID 115543008
2-ethyl-1-(1-methylsulfonylpropan-2-yl)benzimidazole-4-carboxylic acid
CID 115543744
1-(2,2-difluoroethyl)benzimidazole-4-carboxylic acid
CID 115543983
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
1-(4-methylpentyl)-2-propylbenzimidazole-4-carboxylic acid
CID 115543581

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid?
The IUPAC name of 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid (CID 113332333) is 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid is CCc1nc2c(C(=O)O)cccc2n1CC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid?
The InChIKey is SGPZGAWESRJJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O2/c1-2-10-15-11-7(12(17)18)4-3-5-8(11)16(10)6-9(13)14/h3-5,9H,2,6H2,1H3,(H,17,18).
What are the key properties of 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid?
1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid has a molecular weight of 254.24 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-2-ethylbenzimidazole-4-carboxylic acid is sourced from PubChem (CID 113332333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).