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

C22H15F3N2O2 — CID 42643866

IUPAC3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(Cc3ccccc3)nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H15F3N2O2/c23-22(24,25)16-9-10-19-18(13-16)26-20(11-14-5-2-1-3-6-14)27(19)17-8-4-7-15(12-17)21(28)29/h1-10,12-13H,11H2,(H,28,29)
InChIKeyHKZYQYGZTHDCPL-UHFFFAOYSA-N
MW396.37 g/mol
LogP5.33
Rot. Bonds4

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

3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid (PubChem CID 42643866) has the molecular formula C22H15F3N2O2 and a molecular weight of 396.37 g/mol. Its IUPAC name is 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
PubChem CID42643866
Molecular FormulaC22H15F3N2O2
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC Name3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid
SMILESO=C(O)c1cccc(-n2c(Cc3ccccc3)nc3cc(C(F)(F)F)ccc32)c1
InChIInChI=1S/C22H15F3N2O2/c23-22(24,25)16-9-10-19-18(13-16)26-20(11-14-5-2-1-3-6-14)27(19)17-8-4-7-15(12-17)21(28)29/h1-10,12-13H,11H2,(H,28,29)
InChIKeyHKZYQYGZTHDCPL-UHFFFAOYSA-N
XLogP5.33
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.37
LogP ≤ 55.33
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]benzoic acid?
The IUPAC name of 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid (CID 42643866) is 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid is O=C(O)c1cccc(-n2c(Cc3ccccc3)nc3cc(C(F)(F)F)ccc32)c1.
What is the InChIKey of 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid?
The InChIKey is HKZYQYGZTHDCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O2/c23-22(24,25)16-9-10-19-18(13-16)26-20(11-14-5-2-1-3-6-14)27(19)17-8-4-7-15(12-17)21(28)29/h1-10,12-13H,11H2,(H,28,29).
What are the key properties of 3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid?
3-[2-benzyl-5-(trifluoromethyl)benzimidazol-1-yl]benzoic acid has a molecular weight of 396.37 g/mol, XLogP of 5.33, 4 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]benzoic acid is sourced from PubChem (CID 42643866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).