2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H28BFO2 — CID 171114095

IUPAC2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H28BFO2/c1-12-6-9-17(10-7-12)11-8-13(17)14(19)18-20-15(2,3)16(4,5)21-18/h12H,6-11H2,1-5H3
InChIKeyYYBGKBFTWFHOFH-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.83
Rot. Bonds1

About 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114095) has the molecular formula C17H28BFO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114095
Molecular FormulaC17H28BFO2
Molecular Weight294.22 g/mol
Exact Mass294.22
IUPAC Name2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1CCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C17H28BFO2/c1-12-6-9-17(10-7-12)11-8-13(17)14(19)18-20-15(2,3)16(4,5)21-18/h12H,6-11H2,1-5H3
InChIKeyYYBGKBFTWFHOFH-UHFFFAOYSA-N
XLogP4.83
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 ≤ 54.83
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-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114095) is 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1CCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YYBGKBFTWFHOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFO2/c1-12-6-9-17(10-7-12)11-8-13(17)14(19)18-20-15(2,3)16(4,5)21-18/h12H,6-11H2,1-5H3.
What are the key properties of 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 294.22 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[fluoro-(7-methylspiro[3.5]nonan-3-ylidene)methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).