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

C13H21BF2O2 — CID 90092796

IUPAC2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC(C(F)F)CC2)OC1(C)C
InChIInChI=1S/C13H21BF2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h7,9,11H,5-6,8H2,1-4H3
InChIKeyVLKBYRUNNCLRQV-UHFFFAOYSA-N
MW258.12 g/mol
LogP3.61
Rot. Bonds2

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

2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 90092796) has the molecular formula C13H21BF2O2 and a molecular weight of 258.12 g/mol. Its IUPAC name is 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID90092796
Molecular FormulaC13H21BF2O2
Molecular Weight258.12 g/mol
Exact Mass258.16
IUPAC Name2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CCC(C(F)F)CC2)OC1(C)C
InChIInChI=1S/C13H21BF2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h7,9,11H,5-6,8H2,1-4H3
InChIKeyVLKBYRUNNCLRQV-UHFFFAOYSA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.12
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 90092796) is 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CCC(C(F)F)CC2)OC1(C)C.
What is the InChIKey of 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is VLKBYRUNNCLRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BF2O2/c1-12(2)13(3,4)18-14(17-12)10-7-5-9(6-8-10)11(15)16/h7,9,11H,5-6,8H2,1-4H3.
What are the key properties of 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 258.12 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethyl)cyclohexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 90092796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).