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

C25H23F3N2O2 — CID 24758815

IUPAC1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H23F3N2O2/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/h2-7,9-12,14,16,31H,8,13,15H2,1H3,(H,29,30)
InChIKeyJRTDDYUKAAOTBV-UHFFFAOYSA-N
MW440.47 g/mol
LogP6.01
Rot. Bonds7

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

1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol (PubChem CID 24758815) has the molecular formula C25H23F3N2O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
PubChem CID24758815
Molecular FormulaC25H23F3N2O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol
SMILESCC(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)F)cc3)[nH]c2c1
InChIInChI=1S/C25H23F3N2O2/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/h2-7,9-12,14,16,31H,8,13,15H2,1H3,(H,29,30)
InChIKeyJRTDDYUKAAOTBV-UHFFFAOYSA-N
XLogP6.01
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.47
LogP ≤ 56.01
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]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol (CID 24758815) is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol is CC(O)c1ccccc1-c1ccc2nc(CCc3ccc(OCC(F)(F)F)cc3)[nH]c2c1.
What is the InChIKey of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
The InChIKey is JRTDDYUKAAOTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O2/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/h2-7,9-12,14,16,31H,8,13,15H2,1H3,(H,29,30).
What are the key properties of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol?
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol has a molecular weight of 440.47 g/mol, XLogP of 6.01, 7 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]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanol is sourced from PubChem (CID 24758815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).