2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H22BFO2 — CID 123849356

IUPAC2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(F)C=C(B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C13H22BFO2/c1-9(2)11(8-10(3)15)14-16-12(4,5)13(6,7)17-14/h8-9H,3H2,1-2,4-7H3
InChIKeyLTAYNHNSSZPHQY-UHFFFAOYSA-N
MW240.13 g/mol
LogP3.68
Rot. Bonds3

About 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123849356) has the molecular formula C13H22BFO2 and a molecular weight of 240.13 g/mol. Its IUPAC name is 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123849356
Molecular FormulaC13H22BFO2
Molecular Weight240.13 g/mol
Exact Mass240.17
IUPAC Name2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESC=C(F)C=C(B1OC(C)(C)C(C)(C)O1)C(C)C
InChIInChI=1S/C13H22BFO2/c1-9(2)11(8-10(3)15)14-16-12(4,5)13(6,7)17-14/h8-9H,3H2,1-2,4-7H3
InChIKeyLTAYNHNSSZPHQY-UHFFFAOYSA-N
XLogP3.68
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethane;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 144582849
(3E,5Z)-2,4-difluoro-5-propan-2-ylhepta-1,3,5-triene
CID 89217781
4,4,5,5-tetramethyl-2-[(2R)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]-1,3,2-dioxaborolane
CID 11347361
(3Z,5E)-2,5-difluoro-4-propan-2-ylhepta-1,3,5-triene
CID 149203613
2-[(Z)-1-fluoropent-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164530123
4,4,5,5-tetramethyl-2-penta-1,3-dien-2-yl-1,3,2-dioxaborolane
CID 123806894
methyl-[(2Z)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-2,4-dien-2-yl]diazene
CID 144995014
4,4,5,5-tetramethyl-2-[1-[2-(trifluoromethyl)phenyl]ethenyl]-1,3,2-dioxaborolane
CID 135060885
2-[1-fluoro-2-[4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171109918
N-methyl-N-(methylideneamino)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenamine
CID 147392556
(4Z)-2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hepta-2,4,6-trien-3-amine
CID 177171141
2-[[3-(difluoromethyl)cyclobutylidene]-fluoromethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114559

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123849356) is 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is C=C(F)C=C(B1OC(C)(C)C(C)(C)O1)C(C)C.
What is the InChIKey of 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LTAYNHNSSZPHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BFO2/c1-9(2)11(8-10(3)15)14-16-12(4,5)13(6,7)17-14/h8-9H,3H2,1-2,4-7H3.
What are the key properties of 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 240.13 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-2-methylhexa-3,5-dien-3-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123849356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).