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

C12H16BClF2O2 — CID 123854680

IUPAC2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C=C(F)C(Cl)=CC2F)OC1(C)C
InChIInChI=1S/C12H16BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-10(16)8(14)6-9(7)15/h5-7,9H,1-4H3
InChIKeyQRLFMLPGWWZDAN-UHFFFAOYSA-N
MW276.52 g/mol
LogP3.78
Rot. Bonds1

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

2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 123854680) has the molecular formula C12H16BClF2O2 and a molecular weight of 276.52 g/mol. Its IUPAC name is 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID123854680
Molecular FormulaC12H16BClF2O2
Molecular Weight276.52 g/mol
Exact Mass276.09
IUPAC Name2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C=C(F)C(Cl)=CC2F)OC1(C)C
InChIInChI=1S/C12H16BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-10(16)8(14)6-9(7)15/h5-7,9H,1-4H3
InChIKeyQRLFMLPGWWZDAN-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-Difluoro-2-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 67460385
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-[4,4-Bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140583071
2-(6-Chloro-1-fluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142560204
2-(2,5-Difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144881480
4,4,5,5-Tetramethyl-2-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-1,3,2-dioxaborolane
CID 164851620
2-[(Z)-[(6S)-6-fluoro-3-methylcyclohexa-2,4-dien-1-ylidene]methyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 165031269
2-(4,6-Difluoro-4-methylcyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171626876
2-(4-Fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 173815800
2-(2-Fluorocyclohexa-1,3-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 175839190
2-[3-Chloro-4-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162558708

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 123854680) is 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2C=C(F)C(Cl)=CC2F)OC1(C)C.
What is the InChIKey of 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is QRLFMLPGWWZDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BClF2O2/c1-11(2)12(3,4)18-13(17-11)7-5-10(16)8(14)6-9(7)15/h5-7,9H,1-4H3.
What are the key properties of 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.52 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3,6-difluorocyclohexa-2,4-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 123854680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).