1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol

C25H21F3N2O2 — CID 67165444

IUPAC1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(C=Cc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H21F3N2O2/c1-16(31)20-4-2-3-5-21(20)18-9-12-22-23(14-18)30-24(29-22)13-8-17-6-10-19(11-7-17)32-15-25(26,27)28/h2-14,16,31H,15H2,1H3,(H,29,30)
InChIKeyKEOATIRZHZAAIP-UHFFFAOYSA-N
MW438.45 g/mol
LogP6.39
Rot. Bonds6

About 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol

1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol (PubChem CID 67165444) has the molecular formula C25H21F3N2O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
PubChem CID67165444
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(C=Cc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H21F3N2O2/c1-16(31)20-4-2-3-5-21(20)18-9-12-22-23(14-18)30-24(29-22)13-8-17-6-10-19(11-7-17)32-15-25(26,27)28/h2-14,16,31H,15H2,1H3,(H,29,30)
InChIKeyKEOATIRZHZAAIP-UHFFFAOYSA-N
XLogP6.39
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol (CID 67165444) is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol is CC(O)c1ccccc1-c1ccc2nc(C=Cc3ccc(OCC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The InChIKey is KEOATIRZHZAAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O2/c1-16(31)20-4-2-3-5-21(20)18-9-12-22-23(14-18)30-24(29-22)13-8-17-6-10-19(11-7-17)32-15-25(26,27)28/h2-14,16,31H,15H2,1H3,(H,29,30).
What are the key properties of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol has a molecular weight of 438.45 g/mol, XLogP of 6.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethenyl]-3H-benzimidazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 67165444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).