1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid

C14H15F3N2O2 — CID 115542985

IUPAC1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCCC(CC)n1c(C(F)(F)F)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H15F3N2O2/c1-3-8(4-2)19-10-7-5-6-9(12(20)21)11(10)18-13(19)14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyIMNBDBVZUKZETH-UHFFFAOYSA-N
MW300.28 g/mol
LogP4.11
Rot. Bonds4

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

1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (PubChem CID 115542985) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
PubChem CID115542985
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
SMILESCCC(CC)n1c(C(F)(F)F)nc2c(C(=O)O)cccc21
InChIInChI=1S/C14H15F3N2O2/c1-3-8(4-2)19-10-7-5-6-9(12(20)21)11(10)18-13(19)14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21)
InChIKeyIMNBDBVZUKZETH-UHFFFAOYSA-N
XLogP4.11
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-amino-1-oxopropan-2-yl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543098
2-methyl-1-(1-methylsulfanylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 113495139
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543142
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
2-tert-butyl-1-(3-methylbutan-2-yl)benzimidazole-4-carboxylic acid
CID 115542872
1-pentan-3-ylbenzimidazole-4-carboxylic acid
CID 115542982
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
2-[2-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
CID 646477
1-propan-2-yl-2-propylbenzimidazole-4-carboxylic acid
CID 113332159
2-oxo-1-pentan-3-yl-3H-benzimidazole-4-carboxylic acid
CID 113331878
2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
CID 106432165

Frequently Asked Questions

What is the IUPAC name of 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid (CID 115542985) is 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is CCC(CC)n1c(C(F)(F)F)nc2c(C(=O)O)cccc21.
What is the InChIKey of 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
The InChIKey is IMNBDBVZUKZETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-3-8(4-2)19-10-7-5-6-9(12(20)21)11(10)18-13(19)14(15,16)17/h5-8H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid?
1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid has a molecular weight of 300.28 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentan-3-yl-2-(trifluoromethyl)benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115542985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).