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

C22H19F4N3O — CID 135883308

IUPAC3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1cccc(C(F)(F)F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H19F4N3O/c23-15-6-4-5-14(22(24,25)26)19(15)13-7-8-16-17(11-13)28-20(27-16)18-12-21(30-29-18)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,27,28)
InChIKeySYEYWBNXWHHUOD-UHFFFAOYSA-N
MW417.41 g/mol
LogP6.22
Rot. Bonds2

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

3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883308) has the molecular formula C22H19F4N3O and a molecular weight of 417.41 g/mol. Its IUPAC name is 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883308
Molecular FormulaC22H19F4N3O
Molecular Weight417.41 g/mol
Exact Mass417.15
IUPAC Name3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFc1cccc(C(F)(F)F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H19F4N3O/c23-15-6-4-5-14(22(24,25)26)19(15)13-7-8-16-17(11-13)28-20(27-16)18-12-21(30-29-18)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,27,28)
InChIKeySYEYWBNXWHHUOD-UHFFFAOYSA-N
XLogP6.22
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.41
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883308) is 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is Fc1cccc(C(F)(F)F)c1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is SYEYWBNXWHHUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O/c23-15-6-4-5-14(22(24,25)26)19(15)13-7-8-16-17(11-13)28-20(27-16)18-12-21(30-29-18)9-2-1-3-10-21/h4-8,11H,1-3,9-10,12H2,(H,27,28).
What are the key properties of 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 417.41 g/mol, XLogP of 6.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-fluoro-6-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).