2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C18H18BFO2 — CID 164521344

IUPAC2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C18H18BFO2/c1-6-13-15(20)11-10-12-8-7-9-14(16(12)13)19-21-17(2,3)18(4,5)22-19/h1,7-11H,2-5H3
InChIKeyCOLXRPUFJKSCOI-UHFFFAOYSA-N
MW296.15 g/mol
LogP3.26
Rot. Bonds1

About 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 164521344) has the molecular formula C18H18BFO2 and a molecular weight of 296.15 g/mol. Its IUPAC name is 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID164521344
Molecular FormulaC18H18BFO2
Molecular Weight296.15 g/mol
Exact Mass296.14
IUPAC Name2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C18H18BFO2/c1-6-13-15(20)11-10-12-8-7-9-14(16(12)13)19-21-17(2,3)18(4,5)22-19/h1,7-11H,2-5H3
InChIKeyCOLXRPUFJKSCOI-UHFFFAOYSA-N
XLogP3.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.15
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 164521344) is 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C#Cc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is COLXRPUFJKSCOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BFO2/c1-6-13-15(20)11-10-12-8-7-9-14(16(12)13)19-21-17(2,3)18(4,5)22-19/h1,7-11H,2-5H3.
What are the key properties of 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 296.15 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-ethynyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 164521344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).