Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide

C₂₇H₂₉BCl₂F₃- — CID 174115549

About Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide

Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide (PubChem CID 174115549) has the molecular formula C₂₇H₂₉BCl₂F₃- and a molecular weight of 492.24 g/mol. Its IUPAC name is bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide.

Molecular Properties

• Compound Name: Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide
• PubChem CID: 174115549
• Molecular Formula: C₂₇H₂₉BCl₂F₃-
• Molecular Weight: 492.24 g/mol
• Exact Mass: 491.17
• IUPAC Name: bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide
• SMILES: CCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1
• InChI: InChI=1S/C27H29BCl2F3/c1-4-5-6-7-15-28(23-13-11-19(2)25(29)17-23,24-14-12-20(3)26(30)18-24)22-10-8-9-21(16-22)27(31,32)33/h8-14,16-18H,4-7,15H2,1-3H3/q-1
• InChIKey: FUJYRQGZGCFVJF-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.24
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?

The IUPAC name of Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide (CID 174115549) is bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide.

What is the SMILES notation for Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?

The canonical SMILES for Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide is CCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1ccc(C)c(Cl)c1)c1ccc(C)c(Cl)c1.

What is the InChIKey of Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?

The InChIKey is FUJYRQGZGCFVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BCl2F3/c1-4-5-6-7-15-28(23-13-11-19(2)25(29)17-23,24-14-12-20(3)26(30)18-24)22-10-8-9-21(16-22)27(31,32)33/h8-14,16-18H,4-7,15H2,1-3H3/q-1.

What are the key properties of Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide?

Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide has a molecular weight of 492.24 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for Bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 174115549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174115549 — identifiers, structure, computed properties (public domain)

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