6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]

C18H11BrClF6IN2O — CID 176697408

About 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]

6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine] (PubChem CID 176697408) has the molecular formula C18H11BrClF6IN2O and a molecular weight of 627.55 g/mol. Its IUPAC name is 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine].

Molecular Properties

• Compound Name: 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]
• PubChem CID: 176697408
• Molecular Formula: C18H11BrClF6IN2O
• Molecular Weight: 627.55 g/mol
• Exact Mass: 625.87
• IUPAC Name: 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]
• SMILES: Fc1c(Br)ccc2c1C(Cl)(I)CCC21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1
• InChI: InChI=1S/C18H11BrClF6IN2O/c19-10-2-1-9-12(13(10)21)17(20,27)4-3-16(9)7-29-6-8(18(24,25)26)5-11(14(29)28-16)30-15(22)23/h1-2,5-6,15H,3-4,7H2
• InChIKey: JTWZPNYSUFLIMW-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.55
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]?

The IUPAC name of 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine] (CID 176697408) is 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine].

What is the SMILES notation for 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]?

The canonical SMILES for 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine] is Fc1c(Br)ccc2c1C(Cl)(I)CCC21CN2C=C(C(F)(F)F)C=C(OC(F)F)C2=N1.

What is the InChIKey of 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]?

The InChIKey is JTWZPNYSUFLIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF6IN2O/c19-10-2-1-9-12(13(10)21)17(20,27)4-3-16(9)7-29-6-8(18(24,25)26)5-11(14(29)28-16)30-15(22)23/h1-2,5-6,15H,3-4,7H2.

What are the key properties of 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine]?

6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine] has a molecular weight of 627.55 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-4-chloro-8'-(difluoromethoxy)-5-fluoro-4-iodo-6'-(trifluoromethyl)spiro[2,3-dihydronaphthalene-1,2'-3H-imidazo[1,2-a]pyridine] is sourced from PubChem (CID 176697408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).