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

C22H20F3N3O — CID 135883307

IUPAC3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)16-7-3-2-6-15(16)14-8-9-17-18(12-14)27-20(26-17)19-13-21(29-28-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,26,27)
InChIKeyNHSSRJOHWVTSGG-UHFFFAOYSA-N
MW399.42 g/mol
LogP6.08
Rot. Bonds2

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

3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883307) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

Compound Name3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
PubChem CID135883307
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene
SMILESFC(F)(F)c1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)16-7-3-2-6-15(16)14-8-9-17-18(12-14)27-20(26-17)19-13-21(29-28-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,26,27)
InChIKeyNHSSRJOHWVTSGG-UHFFFAOYSA-N
XLogP6.08
TPSA50.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Mavatrep
CID 17751090
3-[6-[2-(3-aminophenyl)-3H-benzimidazol-5-yl]-1H-benzimidazol-2-yl]aniline
CID 4644404
2-(4'-Amidinobiphenyl-4-YL)-1H-benzimidazole-5-amidine
CID 5327049
3-[7-Trifluoromethyl-5-(2-trifluoromethyl-phenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883253
5,6-Dimethyl-2-trifluoromethylbenzimidazole
CID 15725
4-(3H-Naphtho[1,2-d]imidazol-2-yl)-phenylamine
CID 24747023
2-{3'-[Amino(imino)methyl]biphenyl-4-YL}-1H-benzimidazole-5-carboximidamide
CID 11523228
2-[2-[2-[2-[4-(trifluoromethyl)phenyl]ethyl]-3H-benzimidazol-5-yl]phenyl]propan-2-ol
CID 53344884
3-[2-(1-Oxa-2-aza-spiro[4.5]dec-2-en-3-yl)-6-(2-trifluoromethylphenyl)-3H-benzimidazol-4-yl]-propan-1-ol
CID 135883248
3-[5-(2-Chloro-phenyl)-7-trifluoromethyl-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883255
3-[5-(2-Fluoro-6-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883308
8,8-Difluoro-3-[5-(2-trifluoromethylphenyl)-1H-benzimidazol-2-yl]-1-oxa-2-aza-spiro[4.5]dec-2-ene
CID 135883315

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The IUPAC name of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883307) is 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene.
What is the SMILES notation for 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The canonical SMILES for 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is FC(F)(F)c1ccccc1-c1ccc2nc(C3=NOC4(CCCCC4)C3)[nH]c2c1.
What is the InChIKey of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
The InChIKey is NHSSRJOHWVTSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)16-7-3-2-6-15(16)14-8-9-17-18(12-14)27-20(26-17)19-13-21(29-28-19)10-4-1-5-11-21/h2-3,6-9,12H,1,4-5,10-11,13H2,(H,26,27).
What are the key properties of 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene?
3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 399.42 g/mol, XLogP of 6.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).