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

C14H15F3N2O2 — CID 82774842

IUPAC2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CCCCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-9-18-11-5-4-10(13(20)21)8-12(11)19(9)7-3-2-6-14(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyLNTHCXFSYIZMRL-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.78
Rot. Bonds5

About 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid

2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid (PubChem CID 82774842) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
PubChem CID82774842
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
SMILESCc1nc2ccc(C(=O)O)cc2n1CCCCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-9-18-11-5-4-10(13(20)21)8-12(11)19(9)7-3-2-6-14(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,20,21)
InChIKeyLNTHCXFSYIZMRL-UHFFFAOYSA-N
XLogP3.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 53.78
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

2-methyl-3-pentylbenzimidazole-5-carboxylic acid
CID 82791290
3-[3-(dimethylamino)propyl]-2-methylbenzimidazole-5-carboxylic acid
CID 82790905
3-(3-cyclopentylpropyl)-2-methylbenzimidazole-5-carboxylic acid
CID 106003502
3-[2-(dimethylsulfamoyl)ethyl]-2-methylbenzimidazole-5-carboxylic acid
CID 106339674
3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid
CID 82790494
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
2-methyl-3-[(2-methylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
CID 113464060
6-methyl-1-(5,5,5-trifluoropentyl)benzimidazol-2-amine
CID 115520922
2-methyl-3-[(3-methylthiophen-2-yl)methyl]benzimidazole-5-carboxylic acid
CID 82791247
2-methyl-3-(naphthalen-2-ylmethyl)benzimidazole-5-carboxylic acid
CID 18681123
2-methyl-3-[(2-methylcyclohexyl)methyl]benzimidazole-5-carboxylic acid
CID 82774358
3-(6-hydroxy-2-methylbenzimidazol-1-yl)propanoic acid
CID 6494984

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid (CID 82774842) is 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid is Cc1nc2ccc(C(=O)O)cc2n1CCCCC(F)(F)F.
What is the InChIKey of 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
The InChIKey is LNTHCXFSYIZMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9-18-11-5-4-10(13(20)21)8-12(11)19(9)7-3-2-6-14(15,16)17/h4-5,8H,2-3,6-7H2,1H3,(H,20,21).
What are the key properties of 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid?
2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid has a molecular weight of 300.28 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(5,5,5-trifluoropentyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 82774842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).