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

C18H22BFO2 — CID 166102568

IUPAC2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C18H22BFO2/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/h7-11H,6H2,1-5H3
InChIKeyRAHKEEYHEGAETG-UHFFFAOYSA-N
MW300.18 g/mol
LogP3.84
Rot. Bonds2

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

2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 166102568) has the molecular formula C18H22BFO2 and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID166102568
Molecular FormulaC18H22BFO2
Molecular Weight300.18 g/mol
Exact Mass300.17
IUPAC Name2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C18H22BFO2/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/h7-11H,6H2,1-5H3
InChIKeyRAHKEEYHEGAETG-UHFFFAOYSA-N
XLogP3.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 53.84
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-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 166102568) is 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CCc1c(F)ccc2cccc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is RAHKEEYHEGAETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BFO2/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/h7-11H,6H2,1-5H3.
What are the key properties of 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 300.18 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-ethyl-7-fluoronaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 166102568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).