2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H19BF2O2 — CID 22240224

IUPAC2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(F)(F)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BF2O2/c1-12(2)13(3,4)19-15(18-12)11-8-6-7-10(9-11)14(5,16)17/h6-9H,1-5H3
InChIKeyUVFHMOUREPHTCY-UHFFFAOYSA-N
MW268.11 g/mol
LogP3.10
Rot. Bonds2

About 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 22240224) has the molecular formula C14H19BF2O2 and a molecular weight of 268.11 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID22240224
Molecular FormulaC14H19BF2O2
Molecular Weight268.11 g/mol
Exact Mass268.14
IUPAC Name2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC(F)(F)c1cccc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H19BF2O2/c1-12(2)13(3,4)19-15(18-12)11-8-6-7-10(9-11)14(5,16)17/h6-9H,1-5H3
InChIKeyUVFHMOUREPHTCY-UHFFFAOYSA-N
XLogP3.10
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.11
LogP ≤ 53.10
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-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 22240224) is 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC(F)(F)c1cccc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is UVFHMOUREPHTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BF2O2/c1-12(2)13(3,4)19-15(18-12)11-8-6-7-10(9-11)14(5,16)17/h6-9H,1-5H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 268.11 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 22240224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).