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

C15H24BF3O3 — CID 140813873

IUPAC4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC(COCC(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C15H24BF3O3/c1-13(2)14(3,4)22-16(21-13)12-7-5-11(6-8-12)9-20-10-15(17,18)19/h7,11H,5-6,8-10H2,1-4H3
InChIKeyXFOMSKAHJKCLQV-UHFFFAOYSA-N
MW320.16 g/mol
LogP3.92
Rot. Bonds4

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

4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane (PubChem CID 140813873) has the molecular formula C15H24BF3O3 and a molecular weight of 320.16 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
PubChem CID140813873
Molecular FormulaC15H24BF3O3
Molecular Weight320.16 g/mol
Exact Mass320.18
IUPAC Name4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC(COCC(F)(F)F)CC2)OC1(C)C
InChIInChI=1S/C15H24BF3O3/c1-13(2)14(3,4)22-16(21-13)12-7-5-11(6-8-12)9-20-10-15(17,18)19/h7,11H,5-6,8-10H2,1-4H3
InChIKeyXFOMSKAHJKCLQV-UHFFFAOYSA-N
XLogP3.92
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.16
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane (CID 140813873) is 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane is CC1(C)OB(C2=CCC(COCC(F)(F)F)CC2)OC1(C)C.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
The InChIKey is XFOMSKAHJKCLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BF3O3/c1-13(2)14(3,4)22-16(21-13)12-7-5-11(6-8-12)9-20-10-15(17,18)19/h7,11H,5-6,8-10H2,1-4H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane has a molecular weight of 320.16 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[4-(2,2,2-trifluoroethoxymethyl)cyclohexen-1-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 140813873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).