3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

C12H10F3N3O3 — CID 115932940

IUPAC3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESNC(=O)CCn1c(C(F)(F)F)nc2cccc(C(=O)O)c21
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)11-17-7-3-1-2-6(10(20)21)9(7)18(11)5-4-8(16)19/h1-3H,4-5H2,(H2,16,19)(H,20,21)
InChIKeyWJMYXUXMQDGWIM-UHFFFAOYSA-N
MW301.22 g/mol
LogP1.63
Rot. Bonds4

About 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (PubChem CID 115932940) has the molecular formula C12H10F3N3O3 and a molecular weight of 301.22 g/mol. Its IUPAC name is 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
PubChem CID115932940
Molecular FormulaC12H10F3N3O3
Molecular Weight301.22 g/mol
Exact Mass301.07
IUPAC Name3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESNC(=O)CCn1c(C(F)(F)F)nc2cccc(C(=O)O)c21
InChIInChI=1S/C12H10F3N3O3/c13-12(14,15)11-17-7-3-1-2-6(10(20)21)9(7)18(11)5-4-8(16)19/h1-3H,4-5H2,(H2,16,19)(H,20,21)
InChIKeyWJMYXUXMQDGWIM-UHFFFAOYSA-N
XLogP1.63
TPSA98.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-amino-3-oxopropyl)-2-tert-butylbenzimidazole-4-carboxylic acid
CID 115932942
3-(3-amino-3-oxopropyl)benzimidazole-4-carboxylic acid
CID 112577165
2-tert-butyl-3-pentylbenzimidazole-4-carboxylic acid
CID 115932801
2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 115932790
3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid
CID 87382828
3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932914
3-(3-ethoxy-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 115933242
3-(3-amino-2,2-dimethyl-3-oxopropyl)-2-ethylbenzimidazole-4-carboxylic acid
CID 106279149
2-tert-butyl-3-(3-hydroxy-2-methylpropyl)benzimidazole-4-carboxylic acid
CID 115933504
3-(3-hydroxybutyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933491
3-[3-(methylamino)-3-oxopropyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933201
3-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115933734

Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (CID 115932940) is 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is NC(=O)CCn1c(C(F)(F)F)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The InChIKey is WJMYXUXMQDGWIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3/c13-12(14,15)11-17-7-3-1-2-6(10(20)21)9(7)18(11)5-4-8(16)19/h1-3H,4-5H2,(H2,16,19)(H,20,21).
What are the key properties of 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid has a molecular weight of 301.22 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).