3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid

C13H13F3N2O2 — CID 82790494

IUPAC3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CCCCC(F)(F)F)c2c1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)5-1-2-6-18-8-17-10-4-3-9(12(19)20)7-11(10)18/h3-4,7-8H,1-2,5-6H2,(H,19,20)
InChIKeyUZOCGSIRACLDHF-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.47
Rot. Bonds5

About 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid

3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid (PubChem CID 82790494) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
PubChem CID82790494
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Name3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2ncn(CCCCC(F)(F)F)c2c1
InChIInChI=1S/C13H13F3N2O2/c14-13(15,16)5-1-2-6-18-8-17-10-4-3-9(12(19)20)7-11(10)18/h3-4,7-8H,1-2,5-6H2,(H,19,20)
InChIKeyUZOCGSIRACLDHF-UHFFFAOYSA-N
XLogP3.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(5-methylhexyl)benzimidazole-5-carboxylic acid
CID 82790413
3-(7-methyloctyl)benzimidazole-5-carboxylic acid
CID 107817480
3-(2-phenylethyl)benzimidazole-5-carboxylic acid
CID 82791472
3-(carboxymethyl)benzimidazole-5-carboxylic acid
CID 16763194
1-(3-aminopropyl)benzimidazole-5-carboxylic acid
CID 83413091
3-[2-(4-chlorophenyl)ethyl]benzimidazole-5-carboxylic acid
CID 82769086
2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82774842
3-(3-methylsulfanylbutyl)benzimidazole-5-carboxylic acid
CID 113494199
3-[2-[di(propan-2-yl)amino]ethyl]benzimidazole-5-carboxylic acid
CID 82770270
3-(cyclobutylmethyl)benzimidazole-5-carboxylic acid
CID 82791377
3-[(4-chlorophenyl)methyl]benzimidazole-5-carboxylic acid
CID 59172196
3-(3-methyl-2-propan-2-ylbutyl)benzimidazole-5-carboxylic acid
CID 102907252

Frequently Asked Questions

What is the IUPAC name of 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid (CID 82790494) is 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2ncn(CCCCC(F)(F)F)c2c1.
What is the InChIKey of 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
The InChIKey is UZOCGSIRACLDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c14-13(15,16)5-1-2-6-18-8-17-10-4-3-9(12(19)20)7-11(10)18/h3-4,7-8H,1-2,5-6H2,(H,19,20).
What are the key properties of 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid has a molecular weight of 286.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82790494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).