3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene

C24H23ClF3N3O — CID 135883268

About 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene

3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene (PubChem CID 135883268) has the molecular formula C24H23ClF3N3O and a molecular weight of 461.92 g/mol. Its IUPAC name is 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene.

Molecular Properties

• Compound Name: 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene
• PubChem CID: 135883268
• Molecular Formula: C24H23ClF3N3O
• Molecular Weight: 461.92 g/mol
• Exact Mass: 461.15
• IUPAC Name: 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene
• SMILES: CC1(C)CCC2(CC1)CC(c1nc3c(Cl)cc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NO2
• InChI: InChI=1S/C24H23ClF3N3O/c1-22(2)7-9-23(10-8-22)13-19(31-32-23)21-29-18-12-14(11-17(25)20(18)30-21)15-5-3-4-6-16(15)24(26,27)28/h3-6,11-12H,7-10,13H2,1-2H3,(H,29,30)
• InChIKey: BHZCXBTYVNAINE-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 50.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.92
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

The IUPAC name of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene (CID 135883268) is 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene.

What is the SMILES notation for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

The canonical SMILES for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene is CC1(C)CCC2(CC1)CC(c1nc3c(Cl)cc(-c4ccccc4C(F)(F)F)cc3[nH]1)=NO2.

What is the InChIKey of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

The InChIKey is BHZCXBTYVNAINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O/c1-22(2)7-9-23(10-8-22)13-19(31-32-23)21-29-18-12-14(11-17(25)20(18)30-21)15-5-3-4-6-16(15)24(26,27)28/h3-6,11-12H,7-10,13H2,1-2H3,(H,29,30).

What are the key properties of 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene?

3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene has a molecular weight of 461.92 g/mol, XLogP of 7.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]-8,8-dimethyl-1-oxa-2-azaspiro[4.5]dec-2-ene is sourced from PubChem (CID 135883268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).