2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C14H20BFO2 — CID 11614571

IUPAC2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C14H20BFO2/c1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyPGTWKGNGGMDHAG-UHFFFAOYSA-N
MW250.12 g/mol
LogP3.46
Rot. Bonds3

About 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 11614571) has the molecular formula C14H20BFO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID11614571
Molecular FormulaC14H20BFO2
Molecular Weight250.12 g/mol
Exact Mass250.15
IUPAC Name2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(CCc2ccc(F)cc2)OC1(C)C
InChIInChI=1S/C14H20BFO2/c1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11/h5-8H,9-10H2,1-4H3
InChIKeyPGTWKGNGGMDHAG-UHFFFAOYSA-N
XLogP3.46
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 53.46
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-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 11614571) is 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(CCc2ccc(F)cc2)OC1(C)C.
What is the InChIKey of 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is PGTWKGNGGMDHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO2/c1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11/h5-8H,9-10H2,1-4H3.
What are the key properties of 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 250.12 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)ethyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 11614571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).