2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C13H15BF4O2 — CID 156637840

IUPAC2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)c(F)cc2C(F)F)OC1(C)C
InChIInChI=1S/C13H15BF4O2/c1-12(2)13(3,4)20-14(19-12)8-6-10(16)9(15)5-7(8)11(17)18/h5-6,11H,1-4H3
InChIKeyCZXLCXXCJYVGCW-UHFFFAOYSA-N
MW290.07 g/mol
LogP3.20
Rot. Bonds2

About 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 156637840) has the molecular formula C13H15BF4O2 and a molecular weight of 290.07 g/mol. Its IUPAC name is 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID156637840
Molecular FormulaC13H15BF4O2
Molecular Weight290.07 g/mol
Exact Mass290.11
IUPAC Name2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(F)c(F)cc2C(F)F)OC1(C)C
InChIInChI=1S/C13H15BF4O2/c1-12(2)13(3,4)20-14(19-12)8-6-10(16)9(15)5-7(8)11(17)18/h5-6,11H,1-4H3
InChIKeyCZXLCXXCJYVGCW-UHFFFAOYSA-N
XLogP3.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.07
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-5-(difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 119024395
2-[4-(difluoromethyl)-5-fluoro-2-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 86687746
2-[2-(difluoromethyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155943487
4,4,5,5-tetramethyl-2-[2,3,4-trifluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 56973103
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-(2,5-difluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 137346774
2-(2-chloro-5-fluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 134159250
4-fluoro-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99973113
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-[4-(difluoromethyl)-3-methoxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58452623
2-(2-bromo-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131590787
2-(3,5-difluoro-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131676913

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 156637840) is 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(F)c(F)cc2C(F)F)OC1(C)C.
What is the InChIKey of 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is CZXLCXXCJYVGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF4O2/c1-12(2)13(3,4)20-14(19-12)8-6-10(16)9(15)5-7(8)11(17)18/h5-6,11H,1-4H3.
What are the key properties of 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 290.07 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethyl)-4,5-difluorophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 156637840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).