2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H18BBrF2O2 — CID 142700818

IUPAC2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C(F)=CC=CC2(F)CBr)OC1(C)C
InChIInChI=1S/C13H18BBrF2O2/c1-11(2)12(3,4)19-14(18-11)10-9(16)6-5-7-13(10,17)8-15/h5-7,10H,8H2,1-4H3
InChIKeyFTHMYSMSZHFMLP-UHFFFAOYSA-N
MW335.00 g/mol
LogP3.98
Rot. Bonds2

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

2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142700818) has the molecular formula C13H18BBrF2O2 and a molecular weight of 335.00 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142700818
Molecular FormulaC13H18BBrF2O2
Molecular Weight335.00 g/mol
Exact Mass334.06
IUPAC Name2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C2C(F)=CC=CC2(F)CBr)OC1(C)C
InChIInChI=1S/C13H18BBrF2O2/c1-11(2)12(3,4)19-14(18-11)10-9(16)6-5-7-13(10,17)8-15/h5-7,10H,8H2,1-4H3
InChIKeyFTHMYSMSZHFMLP-UHFFFAOYSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.00
LogP ≤ 53.98
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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Related Compounds

2-[4,4-Bis(fluoromethyl)cyclohexa-1,5-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140583071
2-(2,5-Difluorocyclohexa-1,5-dien-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 144881480
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142700818) is 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C2C(F)=CC=CC2(F)CBr)OC1(C)C.
What is the InChIKey of 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FTHMYSMSZHFMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BBrF2O2/c1-11(2)12(3,4)19-14(18-11)10-9(16)6-5-7-13(10,17)8-15/h5-7,10H,8H2,1-4H3.
What are the key properties of 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 335.00 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-2,6-difluorocyclohexa-2,4-dien-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142700818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).