3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

C14H13F3N2O2 — CID 115932914

IUPAC3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCC(C1CC1)n1c(C(F)(F)F)nc2cccc(C(=O)O)c21
InChIInChI=1S/C14H13F3N2O2/c1-7(8-5-6-8)19-11-9(12(20)21)3-2-4-10(11)18-13(19)14(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,20,21)
InChIKeyJPFJHDMUMDVKKO-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.72
Rot. Bonds3

About 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (PubChem CID 115932914) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
PubChem CID115932914
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Name3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCC(C1CC1)n1c(C(F)(F)F)nc2cccc(C(=O)O)c21
InChIInChI=1S/C14H13F3N2O2/c1-7(8-5-6-8)19-11-9(12(20)21)3-2-4-10(11)18-13(19)14(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,20,21)
InChIKeyJPFJHDMUMDVKKO-UHFFFAOYSA-N
XLogP3.72
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-cyclopropylethyl)benzimidazole-4-carboxylic acid
CID 112577152
3-(3,3-dimethylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 104829416
3-methyl-2-(1,1,2,2,2-pentafluoroethyl)benzimidazole-4-carboxylic acid
CID 87382828
2-tert-butyl-3-(3-methylbutyl)benzimidazole-4-carboxylic acid
CID 115932790
3-(3-amino-3-oxopropyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115932940
4-(1-cyclopropylethyl)-2,3-dioxo-1H-quinoxaline-5-carboxylic acid
CID 115931509
3-(1-cyclohexylethyl)benzotriazole-4-carboxylic acid
CID 115931960
2-cyclopropyl-3-(1-methoxy-1-oxopropan-2-yl)benzimidazole-4-carboxylic acid
CID 115933092
2-cyclopropyl-3-(5-hydroxypentan-2-yl)benzimidazole-4-carboxylic acid
CID 115933617
2-[[(2R)-2-[2-(trifluoromethyl)benzimidazol-1-yl]propanoyl]amino]benzoic acid
CID 1485409
3-(2-methylbutan-2-yl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115932624
1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543098

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (CID 115932914) is 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is CC(C1CC1)n1c(C(F)(F)F)nc2cccc(C(=O)O)c21.
What is the InChIKey of 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The InChIKey is JPFJHDMUMDVKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-7(8-5-6-8)19-11-9(12(20)21)3-2-4-10(11)18-13(19)14(15,16)17/h2-4,7-8H,5-6H2,1H3,(H,20,21).
What are the key properties of 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid has a molecular weight of 298.26 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopropylethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115932914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).