3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid

C17H13F3N2O2 — CID 11580810

IUPAC3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)12-6-7-13-15(8-12)22(10-21-13)14(9-16(23)24)11-4-2-1-3-5-11/h1-8,10,14H,9H2,(H,23,24)
InChIKeySTLPBWZYSIXYQB-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.12
Rot. Bonds4

About 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid

3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid (PubChem CID 11580810) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
PubChem CID11580810
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid
SMILESO=C(O)CC(c1ccccc1)n1cnc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C17H13F3N2O2/c18-17(19,20)12-6-7-13-15(8-12)22(10-21-13)14(9-16(23)24)11-4-2-1-3-5-11/h1-8,10,14H,9H2,(H,23,24)
InChIKeySTLPBWZYSIXYQB-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
The IUPAC name of 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid (CID 11580810) is 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
The canonical SMILES for 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid is O=C(O)CC(c1ccccc1)n1cnc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
The InChIKey is STLPBWZYSIXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c18-17(19,20)12-6-7-13-15(8-12)22(10-21-13)14(9-16(23)24)11-4-2-1-3-5-11/h1-8,10,14H,9H2,(H,23,24).
What are the key properties of 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid?
3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid has a molecular weight of 334.30 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-3-[6-(trifluoromethyl)benzimidazol-1-yl]propanoic acid is sourced from PubChem (CID 11580810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).