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

C12H17BF2O2 — CID 144881480

IUPAC2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=C(F)CCC(F)=C2)OC1(C)C
InChIInChI=1S/C12H17BF2O2/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h7H,5-6H2,1-4H3
InChIKeyDBKPCEULKLVTSF-UHFFFAOYSA-N
MW242.07 g/mol
LogP3.49
Rot. Bonds1

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

2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144881480) has the molecular formula C12H17BF2O2 and a molecular weight of 242.07 g/mol. Its IUPAC name is 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144881480
Molecular FormulaC12H17BF2O2
Molecular Weight242.07 g/mol
Exact Mass242.13
IUPAC Name2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=C(F)CCC(F)=C2)OC1(C)C
InChIInChI=1S/C12H17BF2O2/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h7H,5-6H2,1-4H3
InChIKeyDBKPCEULKLVTSF-UHFFFAOYSA-N
XLogP3.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4,4-Difluorocyclohex-1-en-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59351393
(Z)-4,4,5,5-tetramethyl-2-(oct-4-en-4-yl)-1,3,2-dioxaborolane
CID 11264894
Agn-PC-009zql
CID 11482352
2-[(E)-hex-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 15748687
2-(4,4-Dimethylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 44119647
2-[(Z)-hept-3-en-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 71191225
2-(4-Chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67017489
2-[4,4-Bis(fluoromethyl)cyclohexa-2,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460384
2-(4,4-Difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460385
2-(3-Fluorocyclohexa-2,4-dien-1-yl)-4,4,5-trimethyl-1,3,2-dioxaborolane
CID 71003420
2-[(E)-1-chloro-2-[(1S)-4-fluorocyclohexa-2,4-dien-1-yl]ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 88869846
2-(4-Fluoro-4-methylcyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89746170

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144881480) is 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=C(F)CCC(F)=C2)OC1(C)C.
What is the InChIKey of 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is DBKPCEULKLVTSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BF2O2/c1-11(2)12(3,4)17-13(16-11)9-7-8(14)5-6-10(9)15/h7H,5-6H2,1-4H3.
What are the key properties of 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 242.07 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144881480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).