2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H22BFO3 — CID 169153989

IUPAC2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(C2CC2)c1
InChIInChI=1S/C16H22BFO3/c1-15(2)16(3,4)21-17(20-15)14-12(10-6-7-10)8-11(19-5)9-13(14)18/h8-10H,6-7H2,1-5H3
InChIKeyBCZSKFWPIUDIOH-UHFFFAOYSA-N
MW292.16 g/mol
LogP3.01
Rot. Bonds3

About 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169153989) has the molecular formula C16H22BFO3 and a molecular weight of 292.16 g/mol. Its IUPAC name is 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169153989
Molecular FormulaC16H22BFO3
Molecular Weight292.16 g/mol
Exact Mass292.16
IUPAC Name2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(C2CC2)c1
InChIInChI=1S/C16H22BFO3/c1-15(2)16(3,4)21-17(20-15)14-12(10-6-7-10)8-11(19-5)9-13(14)18/h8-10H,6-7H2,1-5H3
InChIKeyBCZSKFWPIUDIOH-UHFFFAOYSA-N
XLogP3.01
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.16
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169153989) is 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(C2CC2)c1.
What is the InChIKey of 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BCZSKFWPIUDIOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BFO3/c1-15(2)16(3,4)21-17(20-15)14-12(10-6-7-10)8-11(19-5)9-13(14)18/h8-10H,6-7H2,1-5H3.
What are the key properties of 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 292.16 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169153989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).