2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H21BF2O2 — CID 74789504

IUPAC2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C12H21BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h9H,5-8H2,1-4H3
InChIKeyPSISDAHBTZUUKR-UHFFFAOYSA-N
MW246.11 g/mol
LogP3.66
Rot. Bonds1

About 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 74789504) has the molecular formula C12H21BF2O2 and a molecular weight of 246.11 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID74789504
Molecular FormulaC12H21BF2O2
Molecular Weight246.11 g/mol
Exact Mass246.16
IUPAC Name2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2CCC(F)(F)CC2)OC1(C)C
InChIInChI=1S/C12H21BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h9H,5-8H2,1-4H3
InChIKeyPSISDAHBTZUUKR-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.11
LogP ≤ 53.66
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-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 74789504) is 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2CCC(F)(F)CC2)OC1(C)C.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PSISDAHBTZUUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BF2O2/c1-10(2)11(3,4)17-13(16-10)9-5-7-12(14,15)8-6-9/h9H,5-8H2,1-4H3.
What are the key properties of 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 246.11 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 74789504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).