2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

C25H21F3N2O — CID 24758358

IUPAC2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3cccc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H21F3N2O/c1-24(2,31)20-9-4-3-8-19(20)17-11-12-21-22(15-17)30-23(29-21)13-10-16-6-5-7-18(14-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b13-10+
InChIKeyDEPBBRAWAGMCKY-JLHYYAGUSA-N
MW422.45 g/mol
LogP6.65
Rot. Bonds4

About 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol

2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (PubChem CID 24758358) has the molecular formula C25H21F3N2O and a molecular weight of 422.45 g/mol. Its IUPAC name is 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
PubChem CID24758358
Molecular FormulaC25H21F3N2O
Molecular Weight422.45 g/mol
Exact Mass422.16
IUPAC Name2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3cccc(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C25H21F3N2O/c1-24(2,31)20-9-4-3-8-19(20)17-11-12-21-22(15-17)30-23(29-21)13-10-16-6-5-7-18(14-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b13-10+
InChIKeyDEPBBRAWAGMCKY-JLHYYAGUSA-N
XLogP6.65
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.45
LogP ≤ 56.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol (CID 24758358) is 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1-c1ccc2nc(/C=C/c3cccc(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
The InChIKey is DEPBBRAWAGMCKY-JLHYYAGUSA-N. The full InChI is InChI=1S/C25H21F3N2O/c1-24(2,31)20-9-4-3-8-19(20)17-11-12-21-22(15-17)30-23(29-21)13-10-16-6-5-7-18(14-16)25(26,27)28/h3-15,31H,1-2H3,(H,29,30)/b13-10+.
What are the key properties of 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol?
2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol has a molecular weight of 422.45 g/mol, XLogP of 6.65, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol is sourced from PubChem (CID 24758358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).