2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C12H17BClFO2 — CID 142560204

IUPAC2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2(F)C=CC=CC2Cl)OC1(C)C
InChIInChI=1S/C12H17BClFO2/c1-10(2)11(3,4)17-13(16-10)12(15)8-6-5-7-9(12)14/h5-9H,1-4H3
InChIKeyZWXWETPCWJKRCP-UHFFFAOYSA-N
MW258.53 g/mol
LogP3.06
Rot. Bonds1

About 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142560204) has the molecular formula C12H17BClFO2 and a molecular weight of 258.53 g/mol. Its IUPAC name is 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142560204
Molecular FormulaC12H17BClFO2
Molecular Weight258.53 g/mol
Exact Mass258.10
IUPAC Name2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2(F)C=CC=CC2Cl)OC1(C)C
InChIInChI=1S/C12H17BClFO2/c1-10(2)11(3,4)17-13(16-10)12(15)8-6-5-7-9(12)14/h5-9H,1-4H3
InChIKeyZWXWETPCWJKRCP-UHFFFAOYSA-N
XLogP3.06
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.53
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142560204) is 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2(F)C=CC=CC2Cl)OC1(C)C.
What is the InChIKey of 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZWXWETPCWJKRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BClFO2/c1-10(2)11(3,4)17-13(16-10)12(15)8-6-5-7-9(12)14/h5-9H,1-4H3.
What are the key properties of 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 258.53 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142560204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).