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

C13H19BF2O2 — CID 67460385

IUPAC2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)C=CC(F)(F)C1
InChIInChI=1S/C13H19BF2O2/c1-9-8-13(15,16)7-6-10(9)14-17-11(2,3)12(4,5)18-14/h6-7H,8H2,1-5H3
InChIKeyKYRGDRNLRAIAQP-UHFFFAOYSA-N
MW256.10 g/mol
LogP3.53
Rot. Bonds1

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

2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 67460385) has the molecular formula C13H19BF2O2 and a molecular weight of 256.10 g/mol. Its IUPAC name is 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID67460385
Molecular FormulaC13H19BF2O2
Molecular Weight256.10 g/mol
Exact Mass256.14
IUPAC Name2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1=C(B2OC(C)(C)C(C)(C)O2)C=CC(F)(F)C1
InChIInChI=1S/C13H19BF2O2/c1-9-8-13(15,16)7-6-10(9)14-17-11(2,3)12(4,5)18-14/h6-7H,8H2,1-5H3
InChIKeyKYRGDRNLRAIAQP-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 53.53
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-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 67460385) is 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1=C(B2OC(C)(C)C(C)(C)O2)C=CC(F)(F)C1.
What is the InChIKey of 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is KYRGDRNLRAIAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BF2O2/c1-9-8-13(15,16)7-6-10(9)14-17-11(2,3)12(4,5)18-14/h6-7H,8H2,1-5H3.
What are the key properties of 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 256.10 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 67460385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).