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

C18H20BFO2 — CID 57396519

IUPAC2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C18H20BFO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-12H,1-4H3
InChIKeyPOVBPKOMIATIEH-UHFFFAOYSA-N
MW298.17 g/mol
LogP3.79
Rot. Bonds2

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

2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 57396519) has the molecular formula C18H20BFO2 and a molecular weight of 298.17 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID57396519
Molecular FormulaC18H20BFO2
Molecular Weight298.17 g/mol
Exact Mass298.15
IUPAC Name2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(-c3ccc(F)cc3)cc2)OC1(C)C
InChIInChI=1S/C18H20BFO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-12H,1-4H3
InChIKeyPOVBPKOMIATIEH-UHFFFAOYSA-N
XLogP3.79
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.17
LogP ≤ 53.79
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-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 57396519) is 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(-c3ccc(F)cc3)cc2)OC1(C)C.
What is the InChIKey of 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is POVBPKOMIATIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BFO2/c1-17(2)18(3,4)22-19(21-17)15-9-5-13(6-10-15)14-7-11-16(20)12-8-14/h5-12H,1-4H3.
What are the key properties of 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 298.17 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 57396519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).