2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C17H23BF2O4 — CID 70655284

IUPAC2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(F)cc(OC3CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C17H23BF2O4/c1-16(2)17(3,4)24-18(23-16)15-13(19)9-12(10-14(15)20)22-11-5-7-21-8-6-11/h9-11H,5-8H2,1-4H3
InChIKeyBYBYUFRAGSEEBM-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.82
Rot. Bonds3

About 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 70655284) has the molecular formula C17H23BF2O4 and a molecular weight of 340.18 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID70655284
Molecular FormulaC17H23BF2O4
Molecular Weight340.18 g/mol
Exact Mass340.17
IUPAC Name2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2c(F)cc(OC3CCOCC3)cc2F)OC1(C)C
InChIInChI=1S/C17H23BF2O4/c1-16(2)17(3,4)24-18(23-16)15-13(19)9-12(10-14(15)20)22-11-5-7-21-8-6-11/h9-11H,5-8H2,1-4H3
InChIKeyBYBYUFRAGSEEBM-UHFFFAOYSA-N
XLogP2.82
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[3-(oxan-4-yloxy)phenyl]-1,3,2-dioxaborolane
CID 130161711
2-(2-cyclopropyl-6-fluoro-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169153989
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
2-(5-cyclopentyloxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138753069
4-[3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]oxan-4-ol
CID 70654776
2-[2-fluoro-4-(6-oxaspiro[4.5]decan-9-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113252338
2-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66652582
2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170792475
2-(6-cyclopropyloxynaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 131440071
3,5-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;ethane
CID 143678827
methyl 3-cyclopentyloxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 138111021

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 70655284) is 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2c(F)cc(OC3CCOCC3)cc2F)OC1(C)C.
What is the InChIKey of 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is BYBYUFRAGSEEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BF2O4/c1-16(2)17(3,4)24-18(23-16)15-13(19)9-12(10-14(15)20)22-11-5-7-21-8-6-11/h9-11H,5-8H2,1-4H3.
What are the key properties of 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 340.18 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 70655284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).