2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H28BFO2 — CID 175746466

IUPAC2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)CC1C(B2OC(C)(C)C(C)(C)O2)=CC(F)=CC1C
InChIInChI=1S/C17H28BFO2/c1-11(2)8-14-12(3)9-13(19)10-15(14)18-20-16(4,5)17(6,7)21-18/h9-12,14H,8H2,1-7H3
InChIKeyBTKHYMJKXKETCE-UHFFFAOYSA-N
MW294.22 g/mol
LogP4.71
Rot. Bonds3

About 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 175746466) has the molecular formula C17H28BFO2 and a molecular weight of 294.22 g/mol. Its IUPAC name is 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID175746466
Molecular FormulaC17H28BFO2
Molecular Weight294.22 g/mol
Exact Mass294.22
IUPAC Name2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)CC1C(B2OC(C)(C)C(C)(C)O2)=CC(F)=CC1C
InChIInChI=1S/C17H28BFO2/c1-11(2)8-14-12(3)9-13(19)10-15(14)18-20-16(4,5)17(6,7)21-18/h9-12,14H,8H2,1-7H3
InChIKeyBTKHYMJKXKETCE-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 54.71
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-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 175746466) is 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)CC1C(B2OC(C)(C)C(C)(C)O2)=CC(F)=CC1C.
What is the InChIKey of 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BTKHYMJKXKETCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BFO2/c1-11(2)8-14-12(3)9-13(19)10-15(14)18-20-16(4,5)17(6,7)21-18/h9-12,14H,8H2,1-7H3.
What are the key properties of 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 294.22 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-methyl-6-(2-methylpropyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 175746466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).