1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

C12H10F3N3O3 — CID 115543098

IUPAC1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCC(C(N)=O)n1c(C(F)(F)F)nc2c(C(=O)O)cccc21
InChIInChI=1S/C12H10F3N3O3/c1-5(9(16)19)18-7-4-2-3-6(10(20)21)8(7)17-11(18)12(13,14)15/h2-5H,1H3,(H2,16,19)(H,20,21)
InChIKeyNQIRQMKVAQOBQS-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.80
Rot. Bonds3

About 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (PubChem CID 115543098) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
PubChem CID115543098
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCC(C(N)=O)n1c(C(F)(F)F)nc2c(C(=O)O)cccc21
InChIInChI=1S/C12H10F3N3O3/c1-5(9(16)19)18-7-4-2-3-6(10(20)21)8(7)17-11(18)12(13,14)15/h2-5H,1H3,(H2,16,19)(H,20,21)
InChIKeyNQIRQMKVAQOBQS-UHFFFAOYSA-N
XLogP1.80
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115542985
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872
2-[[(2R)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoyl]amino]benzoic acid
CID 1485409
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543142
2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585
1-(1-amino-1-oxopropan-2-yl)-2,3-dioxo-4H-quinoxaline-5-carboxylic acid
CID 115541321
3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932914
1-(4-amino-2-methyl-4-oxobutan-2-yl)-2-methylbenzimidazole-4-carboxylic acid
CID 106097999
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
2-(4-carboxy-1-methylbenzimidazol-2-yl)-1-methylbenzimidazole-4-carboxylic acid;platinum
CID 91868096

Frequently Asked Questions

What is the IUPAC name of 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (CID 115543098) is 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is CC(C(N)=O)n1c(C(F)(F)F)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The InChIKey is NQIRQMKVAQOBQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c1-5(9(16)19)18-7-4-2-3-6(10(20)21)8(7)17-11(18)12(13,14)15/h2-5H,1H3,(H2,16,19)(H,20,21).
What are the key properties of 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115543098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).