2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H22BFO2 — CID 171105884

IUPAC2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC#Cc1c(F)ccc2cc(C)cc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C20H22BFO2/c1-7-8-15-17(22)10-9-14-11-13(2)12-16(18(14)15)21-23-19(3,4)20(5,6)24-21/h9-12H,1-6H3
InChIKeyWOJOPKLSHDUAIH-UHFFFAOYSA-N
MW324.20 g/mol
LogP3.96
Rot. Bonds1

About 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171105884) has the molecular formula C20H22BFO2 and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171105884
Molecular FormulaC20H22BFO2
Molecular Weight324.20 g/mol
Exact Mass324.17
IUPAC Name2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC#Cc1c(F)ccc2cc(C)cc(B3OC(C)(C)C(C)(C)O3)c12
InChIInChI=1S/C20H22BFO2/c1-7-8-15-17(22)10-9-14-11-13(2)12-16(18(14)15)21-23-19(3,4)20(5,6)24-21/h9-12H,1-6H3
InChIKeyWOJOPKLSHDUAIH-UHFFFAOYSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 53.96
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-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171105884) is 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC#Cc1c(F)ccc2cc(C)cc(B3OC(C)(C)C(C)(C)O3)c12.
What is the InChIKey of 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WOJOPKLSHDUAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BFO2/c1-7-8-15-17(22)10-9-14-11-13(2)12-16(18(14)15)21-23-19(3,4)20(5,6)24-21/h9-12H,1-6H3.
What are the key properties of 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 324.20 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-methyl-8-prop-1-ynylnaphthalen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171105884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).