3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid

C19H17F3N2O2 — CID 3072203

IUPAC3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H17F3N2O2/c1-12(9-18(25)26)24-16-8-7-14(19(20,21)22)11-15(16)23-17(24)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,25,26)
InChIKeyJXXFWRQATUUBNG-UHFFFAOYSA-N
MW362.35 g/mol
LogP4.68
Rot. Bonds5

About 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid

3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid (PubChem CID 3072203) has the molecular formula C19H17F3N2O2 and a molecular weight of 362.35 g/mol. Its IUPAC name is 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid.

Molecular Properties

Compound Name3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
PubChem CID3072203
Molecular FormulaC19H17F3N2O2
Molecular Weight362.35 g/mol
Exact Mass362.12
IUPAC Name3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid
SMILESCC(CC(=O)O)n1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C19H17F3N2O2/c1-12(9-18(25)26)24-16-8-7-14(19(20,21)22)11-15(16)23-17(24)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,25,26)
InChIKeyJXXFWRQATUUBNG-UHFFFAOYSA-N
XLogP4.68
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
The IUPAC name of 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid (CID 3072203) is 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid.
What is the SMILES notation for 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
The canonical SMILES for 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid is CC(CC(=O)O)n1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
The InChIKey is JXXFWRQATUUBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O2/c1-12(9-18(25)26)24-16-8-7-14(19(20,21)22)11-15(16)23-17(24)10-13-5-3-2-4-6-13/h2-8,11-12H,9-10H2,1H3,(H,25,26).
What are the key properties of 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid?
3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid has a molecular weight of 362.35 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]butanoic acid is sourced from PubChem (CID 3072203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).