2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid

C14H15F3N2O2 — CID 63227149

IUPAC2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1CCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-8(2)12-18-10-7-9(13(20)21)3-4-11(10)19(12)6-5-14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
InChIKeyGVMFSPOCIQNGSJ-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.81
Rot. Bonds4

About 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid

2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid (PubChem CID 63227149) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
PubChem CID63227149
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
SMILESCC(C)c1nc2cc(C(=O)O)ccc2n1CCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-8(2)12-18-10-7-9(13(20)21)3-4-11(10)19(12)6-5-14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21)
InChIKeyGVMFSPOCIQNGSJ-UHFFFAOYSA-N
XLogP3.81
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 ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butyl-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322844
1-(2-methylpropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322894
1-(2,2-difluoro-3-hydroxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 106176235
2-propan-2-yl-1-(2-sulfamoylethyl)benzimidazole-5-carboxylic acid
CID 43552592
1-(3-ethoxypropyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 43322914
2-(1-hydroxyethyl)-1-(2-hydroxyethyl)benzimidazole-5-carboxylic acid
CID 46308149
1-(4-hydroxy-2-methylbutyl)-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 66107156
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
CID 115543585
1-[(3-fluorophenyl)methyl]-2-propan-2-ylbenzimidazole-5-carboxylic acid
CID 139189657
1-[1-[2-(dimethylamino)ethyl]-2-propan-2-ylbenzimidazol-5-yl]ethanone
CID 94743219
2-methyl-1-(2,2,2-trifluoroethyl)benzimidazole-5-carboxylic acid
CID 43244294
2-butan-2-yl-1-(2-ethoxyethyl)benzimidazole-5-carboxylic acid
CID 46309219

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid (CID 63227149) is 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid is CC(C)c1nc2cc(C(=O)O)ccc2n1CCC(F)(F)F.
What is the InChIKey of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
The InChIKey is GVMFSPOCIQNGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-8(2)12-18-10-7-9(13(20)21)3-4-11(10)19(12)6-5-14(15,16)17/h3-4,7-8H,5-6H2,1-2H3,(H,20,21).
What are the key properties of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid?
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid has a molecular weight of 300.28 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 63227149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).