3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

C22H19BrF3N3O — CID 91006847

IUPAC3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)c1ccccc1-c1cc(Br)c2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1
InChIInChI=1S/C22H19BrF3N3O/c23-16-10-13(14-6-2-3-7-15(14)22(24,25)26)11-17-19(16)28-20(27-17)18-12-21(30-29-18)8-4-1-5-9-21/h2-3,6-7,10-12,29H,1,4-5,8-9H2,(H,27,28)
InChIKeyJTYBJZHCLHFQRG-UHFFFAOYSA-N
MW478.31 g/mol
LogP6.59
Rot. Bonds2

About 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene

3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (PubChem CID 91006847) has the molecular formula C22H19BrF3N3O and a molecular weight of 478.31 g/mol. Its IUPAC name is 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.

Molecular Properties

Compound Name3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
PubChem CID91006847
Molecular FormulaC22H19BrF3N3O
Molecular Weight478.31 g/mol
Exact Mass477.07
IUPAC Name3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene
SMILESFC(F)(F)c1ccccc1-c1cc(Br)c2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1
InChIInChI=1S/C22H19BrF3N3O/c23-16-10-13(14-6-2-3-7-15(14)22(24,25)26)11-17-19(16)28-20(27-17)18-12-21(30-29-18)8-4-1-5-9-21/h2-3,6-7,10-12,29H,1,4-5,8-9H2,(H,27,28)
InChIKeyJTYBJZHCLHFQRG-UHFFFAOYSA-N
XLogP6.59
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.31
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The IUPAC name of 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene (CID 91006847) is 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene.
What is the SMILES notation for 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The canonical SMILES for 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is FC(F)(F)c1ccccc1-c1cc(Br)c2nc(C3=CC4(CCCCC4)ON3)[nH]c2c1.
What is the InChIKey of 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
The InChIKey is JTYBJZHCLHFQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF3N3O/c23-16-10-13(14-6-2-3-7-15(14)22(24,25)26)11-17-19(16)28-20(27-17)18-12-21(30-29-18)8-4-1-5-9-21/h2-3,6-7,10-12,29H,1,4-5,8-9H2,(H,27,28).
What are the key properties of 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene?
3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene has a molecular weight of 478.31 g/mol, XLogP of 6.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-3-ene is sourced from PubChem (CID 91006847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).