4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol

C46H58BBrF4O4 — CID 159694042

About 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol

4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol (PubChem CID 159694042) has the molecular formula C46H58BBrF4O4 and a molecular weight of 841.67 g/mol. Its IUPAC name is 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol.

Molecular Properties

• Compound Name: 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol
• PubChem CID: 159694042
• Molecular Formula: C46H58BBrF4O4
• Molecular Weight: 841.67 g/mol
• Exact Mass: 840.35
• IUPAC Name: 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol
• SMILES: CCCC1CCC(c2ccc(-c3cc(C)c(O)c(C)c3)c(F)c2F)CC1.CCCC1CCC(c2ccc(B(O)O)c(F)c2F)CC1.Cc1cc(Br)cc(C)c1O
• InChI: InChI=1S/C23H28F2O.C15H21BF2O2.C8H9BrO/c1-4-5-16-6-8-17(9-7-16)19-10-11-20(22(25)21(19)24)18-12-14(2)23(26)15(3)13-18;1-2-3-10-4-6-11(7-5-10)12-8-9-13(16(19)20)15(18)14(12)17;1-5-3-7(9)4-6(2)8(5)10/h10-13,16-17,26H,4-9H2,1-3H3;8-11,19-20H,2-7H2,1H3;3-4,10H,1-2H3
• InChIKey: MWTVWCVWEAQOBV-UHFFFAOYSA-N
• XLogP: 12.52
• TPSA: 80.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.67
LogP ≤ 5	12.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol?

The IUPAC name of 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol (CID 159694042) is 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol.

What is the SMILES notation for 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol?

The canonical SMILES for 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol is CCCC1CCC(c2ccc(-c3cc(C)c(O)c(C)c3)c(F)c2F)CC1.CCCC1CCC(c2ccc(B(O)O)c(F)c2F)CC1.Cc1cc(Br)cc(C)c1O.

What is the InChIKey of 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol?

The InChIKey is MWTVWCVWEAQOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O.C15H21BF2O2.C8H9BrO/c1-4-5-16-6-8-17(9-7-16)19-10-11-20(22(25)21(19)24)18-12-14(2)23(26)15(3)13-18;1-2-3-10-4-6-11(7-5-10)12-8-9-13(16(19)20)15(18)14(12)17;1-5-3-7(9)4-6(2)8(5)10/h10-13,16-17,26H,4-9H2,1-3H3;8-11,19-20H,2-7H2,1H3;3-4,10H,1-2H3.

What are the key properties of 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol?

4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol has a molecular weight of 841.67 g/mol, XLogP of 12.52, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-2,6-dimethylphenol;[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]boronic acid;4-[2,3-difluoro-4-(4-propylcyclohexyl)phenyl]-2,6-dimethylphenol is sourced from PubChem (CID 159694042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).