3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene

C21H18F3N3O2 — CID 135883314

IUPAC3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C3=NOC4(CCOCC4)C3)[nH]c2c1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-4-2-1-3-14(15)13-5-6-16-17(11-13)26-19(25-16)18-12-20(29-27-18)7-9-28-10-8-20/h1-6,11H,7-10,12H2,(H,25,26)
InChIKeyUWXZOZMMZUQJSW-UHFFFAOYSA-N
MW401.39 g/mol
LogP4.92
Rot. Bonds2

About 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene

3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883314) has the molecular formula C21H18F3N3O2 and a molecular weight of 401.39 g/mol. Its IUPAC name is 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883314
Molecular FormulaC21H18F3N3O2
Molecular Weight401.39 g/mol
Exact Mass401.14
IUPAC Name3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C3=NOC4(CCOCC4)C3)[nH]c2c1
InChIInChI=1S/C21H18F3N3O2/c22-21(23,24)15-4-2-1-3-14(15)13-5-6-16-17(11-13)26-19(25-16)18-12-20(29-27-18)7-9-28-10-8-20/h1-6,11H,7-10,12H2,(H,25,26)
InChIKeyUWXZOZMMZUQJSW-UHFFFAOYSA-N
XLogP4.92
TPSA59.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.39
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene (CID 135883314) is 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene is FC(F)(F)c1ccccc1-c1ccc2nc(C3=NOC4(CCOCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is UWXZOZMMZUQJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2/c22-21(23,24)15-4-2-1-3-14(15)13-5-6-16-17(11-13)26-19(25-16)18-12-20(29-27-18)7-9-28-10-8-20/h1-6,11H,7-10,12H2,(H,25,26).
What are the key properties of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene?
3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 401.39 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1,8-dioxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).