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

C12H16BClF2O2 — CID 67017489

IUPAC2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(Cl)C(F)(F)C2)OC1(C)C
InChIInChI=1S/C12H16BClF2O2/c1-10(2)11(3,4)18-13(17-10)8-5-6-9(14)12(15,16)7-8/h5-6H,7H2,1-4H3
InChIKeyAFVKHOYNGWLFMT-UHFFFAOYSA-N
MW276.52 g/mol
LogP3.71
Rot. Bonds1

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

2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 67017489) has the molecular formula C12H16BClF2O2 and a molecular weight of 276.52 g/mol. Its IUPAC name is 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID67017489
Molecular FormulaC12H16BClF2O2
Molecular Weight276.52 g/mol
Exact Mass276.09
IUPAC Name2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2=CC=C(Cl)C(F)(F)C2)OC1(C)C
InChIInChI=1S/C12H16BClF2O2/c1-10(2)11(3,4)18-13(17-10)8-5-6-9(14)12(15,16)7-8/h5-6H,7H2,1-4H3
InChIKeyAFVKHOYNGWLFMT-UHFFFAOYSA-N
XLogP3.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.52
LogP ≤ 53.71
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-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 67017489) is 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2=CC=C(Cl)C(F)(F)C2)OC1(C)C.
What is the InChIKey of 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is AFVKHOYNGWLFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BClF2O2/c1-10(2)11(3,4)18-13(17-10)8-5-6-9(14)12(15,16)7-8/h5-6H,7H2,1-4H3.
What are the key properties of 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.52 g/mol, XLogP of 3.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5,5-difluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 67017489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).