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

C22H18F5N3O — CID 135883315

IUPAC8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC1(F)CCC2(CC1)CC(c1nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NO2
InChIInChI=1S/C22H18F5N3O/c23-21(24)9-7-20(8-10-21)12-18(30-31-20)19-28-16-6-5-13(11-17(16)29-19)14-3-1-2-4-15(14)22(25,26)27/h1-6,11H,7-10,12H2,(H,28,29)
InChIKeyCAOHHGZDRMEMEU-UHFFFAOYSA-N
MW435.40 g/mol
LogP6.32
Rot. Bonds2

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

8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883315) has the molecular formula C22H18F5N3O and a molecular weight of 435.40 g/mol. Its IUPAC name is 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883315
Molecular FormulaC22H18F5N3O
Molecular Weight435.40 g/mol
Exact Mass435.14
IUPAC Name8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC1(F)CCC2(CC1)CC(c1nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NO2
InChIInChI=1S/C22H18F5N3O/c23-21(24)9-7-20(8-10-21)12-18(30-31-20)19-28-16-6-5-13(11-17(16)29-19)14-3-1-2-4-15(14)22(25,26)27/h1-6,11H,7-10,12H2,(H,28,29)
InChIKeyCAOHHGZDRMEMEU-UHFFFAOYSA-N
XLogP6.32
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.40
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883315) is 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is FC1(F)CCC2(CC1)CC(c1nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NO2.
What is the InChIKey of 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is CAOHHGZDRMEMEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N3O/c23-21(24)9-7-20(8-10-21)12-18(30-31-20)19-28-16-6-5-13(11-17(16)29-19)14-3-1-2-4-15(14)22(25,26)27/h1-6,11H,7-10,12H2,(H,28,29).
What are the key properties of 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 435.40 g/mol, XLogP of 6.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).