2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid

C14H15F3N2O2 — CID 115543585

IUPAC2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-8(2)12-18-11-9(13(20)21)4-3-5-10(11)19(12)7-6-14(15,16)17/h3-5,8H,6-7H2,1-2H3,(H,20,21)
InChIKeyCAOORHUBLLJEFL-UHFFFAOYSA-N
MW300.28 g/mol
LogP3.81
Rot. Bonds4

About 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid

2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid (PubChem CID 115543585) 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-4-carboxylic acid.

Molecular Properties

Compound Name2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
PubChem CID115543585
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid
SMILESCC(C)c1nc2c(C(=O)O)cccc2n1CCC(F)(F)F
InChIInChI=1S/C14H15F3N2O2/c1-8(2)12-18-11-9(13(20)21)4-3-5-10(11)19(12)7-6-14(15,16)17/h3-5,8H,6-7H2,1-2H3,(H,20,21)
InChIKeyCAOORHUBLLJEFL-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

2-propan-2-yl-1-(2,2,2-trifluoroethyl)benzimidazole-4-carboxylic acid
CID 115542946
1-[2-(carbamoylamino)ethyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 83113788
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-5-carboxylic acid
CID 63227149
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543992
2-propan-2-yl-1-(thiolan-2-ylmethyl)benzimidazole-4-carboxylic acid
CID 115543930
1-(1,2,4-oxadiazol-3-ylmethyl)-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 106407541
1-[(2R)-1-hydroxy-3-methylbutan-2-yl]-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543871
1-hexan-3-yl-2-propan-2-ylbenzimidazole-4-carboxylic acid
CID 115543470
2-methyl-1-(5-methylhexyl)benzimidazole-4-carboxylic acid
CID 115543972
2-tert-butyl-1-propylbenzimidazole-4-carboxylic acid
CID 113332177
1-(2-ethoxyethyl)-2-(trifluoromethyl)benzimidazole-4-carboxylic acid
CID 115543142
2-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]benzimidazole-4-carboxylic acid
CID 106432165

Frequently Asked Questions

What is the IUPAC name of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid?
The IUPAC name of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid (CID 115543585) is 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid is CC(C)c1nc2c(C(=O)O)cccc2n1CCC(F)(F)F.
What is the InChIKey of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid?
The InChIKey is CAOORHUBLLJEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-8(2)12-18-11-9(13(20)21)4-3-5-10(11)19(12)7-6-14(15,16)17/h3-5,8H,6-7H2,1-2H3,(H,20,21).
What are the key properties of 2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-carboxylic acid?
2-propan-2-yl-1-(3,3,3-trifluoropropyl)benzimidazole-4-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-4-carboxylic acid is sourced from PubChem (CID 115543585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).