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

C16H21BF2O4 — CID 170792475

IUPAC2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OC3CCOC3)c(F)c2F)OC1(C)C
InChIInChI=1S/C16H21BF2O4/c1-15(2)16(3,4)23-17(22-15)11-5-6-12(14(19)13(11)18)21-10-7-8-20-9-10/h5-6,10H,7-9H2,1-4H3
InChIKeyIIFSZYVXYBAMRT-UHFFFAOYSA-N
MW326.15 g/mol
LogP2.43
Rot. Bonds3

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

2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 170792475) has the molecular formula C16H21BF2O4 and a molecular weight of 326.15 g/mol. Its IUPAC name is 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID170792475
Molecular FormulaC16H21BF2O4
Molecular Weight326.15 g/mol
Exact Mass326.15
IUPAC Name2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2ccc(OC3CCOC3)c(F)c2F)OC1(C)C
InChIInChI=1S/C16H21BF2O4/c1-15(2)16(3,4)23-17(22-15)11-5-6-12(14(19)13(11)18)21-10-7-8-20-9-10/h5-6,10H,7-9H2,1-4H3
InChIKeyIIFSZYVXYBAMRT-UHFFFAOYSA-N
XLogP2.43
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 52.43
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

2-[2-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140889304
2-[(3R)-oxolan-3-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747042
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
2-bromo-3-fluoro-4-(oxolan-3-yloxy)benzonitrile
CID 107534381
6-bromo-2-fluoro-3-[(3S)-oxolan-3-yl]oxybenzonitrile;sulfane
CID 163664518
2-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70655284
3-(4-fluoro-2-propan-2-ylphenoxy)oxolane
CID 164786398
4,4,5,5-tetramethyl-2-[4-methyl-2-(4-methylcyclohexyl)oxyphenyl]-1,3,2-dioxaborolane
CID 157140206
(3S)-3-(2-methoxyphenoxy)oxolane
CID 141103497
1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanone
CID 63559449
(1R)-1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanamine
CID 63558652
2-(2-cyclopentyloxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164653939

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 170792475) is 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2ccc(OC3CCOC3)c(F)c2F)OC1(C)C.
What is the InChIKey of 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is IIFSZYVXYBAMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF2O4/c1-15(2)16(3,4)23-17(22-15)11-5-6-12(14(19)13(11)18)21-10-7-8-20-9-10/h5-6,10H,7-9H2,1-4H3.
What are the key properties of 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 326.15 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-difluoro-4-(oxolan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 170792475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).