3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

C14H15F3N2O2 — CID 82768907

IUPAC3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(C(F)(F)F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H15F3N2O2/c1-8(2)5-6-19-11-7-9(12(20)21)3-4-10(11)18-13(19)14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
InChIKeyAZYSPDZXTYHEMN-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.80
Rot. Bonds4

About 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid

3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (PubChem CID 82768907) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
PubChem CID82768907
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid
SMILESCC(C)CCn1c(C(F)(F)F)nc2ccc(C(=O)O)cc21
InChIInChI=1S/C14H15F3N2O2/c1-8(2)5-6-19-11-7-9(12(20)21)3-4-10(11)18-13(19)14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
InChIKeyAZYSPDZXTYHEMN-UHFFFAOYSA-N
XLogP3.80
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 ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid (CID 82768907) is 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is CC(C)CCn1c(C(F)(F)F)nc2ccc(C(=O)O)cc21.
What is the InChIKey of 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
The InChIKey is AZYSPDZXTYHEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-8(2)5-6-19-11-7-9(12(20)21)3-4-10(11)18-13(19)14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid?
3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid has a molecular weight of 300.28 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-(trifluoromethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82768907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).