4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane

C19H30BF3O2 — CID 170901596

About 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane (PubChem CID 170901596) has the molecular formula C19H30BF3O2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
• PubChem CID: 170901596
• Molecular Formula: C19H30BF3O2
• Molecular Weight: 358.25 g/mol
• Exact Mass: 358.23
• IUPAC Name: 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(C2=CCC(C3CCC(C(F)(F)F)CC3)CC2)OC1(C)C
• InChI: InChI=1S/C19H30BF3O2/c1-17(2)18(3,4)25-20(24-17)16-11-7-14(8-12-16)13-5-9-15(10-6-13)19(21,22)23/h11,13-15H,5-10,12H2,1-4H3
• InChIKey: RBRWCJXEKKPSPN-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.25
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane (CID 170901596) is 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(C2=CCC(C3CCC(C(F)(F)F)CC3)CC2)OC1(C)C.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?

The InChIKey is RBRWCJXEKKPSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BF3O2/c1-17(2)18(3,4)25-20(24-17)16-11-7-14(8-12-16)13-5-9-15(10-6-13)19(21,22)23/h11,13-15H,5-10,12H2,1-4H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 358.25 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethyl)cyclohexyl]cyclohexen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 170901596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).