2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H34BFO2 — CID 171114096

IUPAC2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C1CCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H34BFO2/c1-17(2,3)14-8-11-20(12-9-14)13-10-15(20)16(22)21-23-18(4,5)19(6,7)24-21/h14H,8-13H2,1-7H3
InChIKeyWYZBEPGZJSTILD-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.86
Rot. Bonds1

About 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171114096) has the molecular formula C20H34BFO2 and a molecular weight of 336.30 g/mol. Its IUPAC name is 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171114096
Molecular FormulaC20H34BFO2
Molecular Weight336.30 g/mol
Exact Mass336.26
IUPAC Name2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)(C)C1CCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C20H34BFO2/c1-17(2,3)14-8-11-20(12-9-14)13-10-15(20)16(22)21-23-18(4,5)19(6,7)24-21/h14H,8-13H2,1-7H3
InChIKeyWYZBEPGZJSTILD-UHFFFAOYSA-N
XLogP5.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.86
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-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171114096) is 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)(C)C1CCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WYZBEPGZJSTILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BFO2/c1-17(2,3)14-8-11-20(12-9-14)13-10-15(20)16(22)21-23-18(4,5)19(6,7)24-21/h14H,8-13H2,1-7H3.
What are the key properties of 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 336.30 g/mol, XLogP of 5.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-tert-butylspiro[3.5]nonan-3-ylidene)-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171114096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).