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

C25H21F3N2O2 — CID 24758814

IUPAC1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(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/h2-7,9-12,14H,8,13,15H2,1H3,(H,29,30)
InChIKeyZOROYSISSPXKRJ-UHFFFAOYSA-N
MW438.45 g/mol
LogP6.16
Rot. Bonds7

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

1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone (PubChem CID 24758814) 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]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
PubChem CID24758814
Molecular FormulaC25H21F3N2O2
Molecular Weight438.45 g/mol
Exact Mass438.16
IUPAC Name1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone
SMILESCC(=O)c1ccccc1-c1ccc2nc(CCc3ccc(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/h2-7,9-12,14H,8,13,15H2,1H3,(H,29,30)
InChIKeyZOROYSISSPXKRJ-UHFFFAOYSA-N
XLogP6.16
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.45
LogP ≤ 56.16
H-Bond Donors ≤ 51
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]ethanone?
The IUPAC name of 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone (CID 24758814) is 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone 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]ethanone?
The InChIKey is ZOROYSISSPXKRJ-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/h2-7,9-12,14H,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]ethanone?
1-[2-[2-[2-[4-(2,2,2-trifluoroethoxy)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]ethanone has a molecular weight of 438.45 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 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]ethanone is sourced from PubChem (CID 24758814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).