3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid

C21H21F3N2O2 — CID 14953105

IUPAC3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c1-20(2,12-19(27)28)11-18-25-16-8-3-4-9-17(16)26(18)13-14-6-5-7-15(10-14)21(22,23)24/h3-10H,11-13H2,1-2H3,(H,27,28)
InChIKeyUQLVSHHXRZYIDI-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.15
Rot. Bonds6

About 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid

3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid (PubChem CID 14953105) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid
PubChem CID14953105
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid
SMILESCC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N2O2/c1-20(2,12-19(27)28)11-18-25-16-8-3-4-9-17(16)26(18)13-14-6-5-7-15(10-14)21(22,23)24/h3-10H,11-13H2,1-2H3,(H,27,28)
InChIKeyUQLVSHHXRZYIDI-UHFFFAOYSA-N
XLogP5.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid?
The IUPAC name of 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid (CID 14953105) is 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid.
What is the SMILES notation for 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid?
The canonical SMILES for 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid is CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid?
The InChIKey is UQLVSHHXRZYIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-20(2,12-19(27)28)11-18-25-16-8-3-4-9-17(16)26(18)13-14-6-5-7-15(10-14)21(22,23)24/h3-10H,11-13H2,1-2H3,(H,27,28).
What are the key properties of 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid?
3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid has a molecular weight of 390.41 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-[1-[[3-(trifluoromethyl)phenyl]methyl]benzimidazol-2-yl]butanoic acid is sourced from PubChem (CID 14953105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).