2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H28BFO2 — CID 171112000

IUPAC2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CC3CCC2(C)C3(C)C)OC1(C)C
InChIInChI=1S/C17H28BFO2/c1-14(2)11-8-9-17(14,7)12(10-11)13(19)18-20-15(3,4)16(5,6)21-18/h11H,8-10H2,1-7H3
InChIKeyPFDLTMISGKUOHZ-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.69
Rot. Bonds1

About 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171112000) has the molecular formula C17H28BFO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171112000
Molecular FormulaC17H28BFO2
Molecular Weight294.22 g/mol
Exact Mass294.22
IUPAC Name2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C2CC3CCC2(C)C3(C)C)OC1(C)C
InChIInChI=1S/C17H28BFO2/c1-14(2)11-8-9-17(14,7)12(10-11)13(19)18-20-15(3,4)16(5,6)21-18/h11H,8-10H2,1-7H3
InChIKeyPFDLTMISGKUOHZ-UHFFFAOYSA-N
XLogP4.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 54.69
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-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171112000) is 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C2CC3CCC2(C)C3(C)C)OC1(C)C.
What is the InChIKey of 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PFDLTMISGKUOHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFO2/c1-14(2)11-8-9-17(14,7)12(10-11)13(19)18-20-15(3,4)16(5,6)21-18/h11H,8-10H2,1-7H3.
What are the key properties of 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 294.22 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171112000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).