2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H26BFO2 — CID 175742718

IUPAC2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)C1C(B2OC(C)(C)C(C)(C)O2)=CC(F)=CC1C
InChIInChI=1S/C16H26BFO2/c1-10(2)14-11(3)8-12(18)9-13(14)17-19-15(4,5)16(6,7)20-17/h8-11,14H,1-7H3
InChIKeyFLSOSSYADVGBQH-UHFFFAOYSA-N
MW280.19 g/mol
LogP4.32
Rot. Bonds2

About 2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 175742718) has the molecular formula C16H26BFO2 and a molecular weight of 280.19 g/mol. Its IUPAC name is 2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID175742718
Molecular FormulaC16H26BFO2
Molecular Weight280.19 g/mol
Exact Mass280.20
IUPAC Name2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(C)C1C(B2OC(C)(C)C(C)(C)O2)=CC(F)=CC1C
InChIInChI=1S/C16H26BFO2/c1-10(2)14-11(3)8-12(18)9-13(14)17-19-15(4,5)16(6,7)20-17/h8-11,14H,1-7H3
InChIKeyFLSOSSYADVGBQH-UHFFFAOYSA-N
XLogP4.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.19
LogP ≤ 54.32
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-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 175742718) is 2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-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-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(C)C1C(B2OC(C)(C)C(C)(C)O2)=CC(F)=CC1C.
What is the InChIKey of 2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FLSOSSYADVGBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BFO2/c1-10(2)14-11(3)8-12(18)9-13(14)17-19-15(4,5)16(6,7)20-17/h8-11,14H,1-7H3.
What are the key properties of 2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(3-fluoro-5-methyl-6-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 280.19 g/mol, XLogP of 4.32, 2 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-propan-2-ylcyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 175742718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).