2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C19H28BFO4 — CID 66825594

IUPAC2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2CCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C19H28BFO4/c1-18(2)19(3,4)25-20(24-18)16-9-8-15(21)13-14(16)10-12-23-17-7-5-6-11-22-17/h8-9,13,17H,5-7,10-12H2,1-4H3
InChIKeyYBZFTRVDYHAYTN-UHFFFAOYSA-N
MW350.24 g/mol
LogP3.21
Rot. Bonds5

About 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 66825594) has the molecular formula C19H28BFO4 and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID66825594
Molecular FormulaC19H28BFO4
Molecular Weight350.24 g/mol
Exact Mass350.21
IUPAC Name2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(F)cc2CCOC2CCCCO2)OC1(C)C
InChIInChI=1S/C19H28BFO4/c1-18(2)19(3,4)25-20(24-18)16-9-8-15(21)13-14(16)10-12-23-17-7-5-6-11-22-17/h8-9,13,17H,5-7,10-12H2,1-4H3
InChIKeyYBZFTRVDYHAYTN-UHFFFAOYSA-N
XLogP3.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 66825594) is 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(F)cc2CCOC2CCCCO2)OC1(C)C.
What is the InChIKey of 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YBZFTRVDYHAYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28BFO4/c1-18(2)19(3,4)25-20(24-18)16-9-8-15(21)13-14(16)10-12-23-17-7-5-6-11-22-17/h8-9,13,17H,5-7,10-12H2,1-4H3.
What are the key properties of 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 350.24 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-[2-(oxan-2-yloxy)ethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 66825594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).