2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H23BF2O3 — CID 169023583

IUPAC2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccccc1C(F)(F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H23BF2O3/c1-18(2)19(3,4)26-21(25-18)15-12-10-14(11-13-15)20(22,23)16-8-6-7-9-17(16)24-5/h6-13H,1-5H3
InChIKeyWJANJQFXWMQCMY-UHFFFAOYSA-N
MW360.21 g/mol
LogP4.13
Rot. Bonds4

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

2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169023583) has the molecular formula C20H23BF2O3 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169023583
Molecular FormulaC20H23BF2O3
Molecular Weight360.21 g/mol
Exact Mass360.17
IUPAC Name2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOc1ccccc1C(F)(F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C20H23BF2O3/c1-18(2)19(3,4)26-21(25-18)15-12-10-14(11-13-15)20(22,23)16-8-6-7-9-17(16)24-5/h6-13H,1-5H3
InChIKeyWJANJQFXWMQCMY-UHFFFAOYSA-N
XLogP4.13
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(3-cyclopropylphenyl)-difluoromethyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169023643
1-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(3-methylphenyl)ethanol
CID 161334961
2-[difluoro-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
CID 170519395
[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl hypofluorite
CID 145420344
methyl-diphenyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]silane
CID 171832535
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-amine
CID 68736833
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
2-(4-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 66915525
2-(3-iodo-4-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 121004358
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
2-[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 168800360
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanol
CID 71658284

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169023583) is 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COc1ccccc1C(F)(F)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is WJANJQFXWMQCMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BF2O3/c1-18(2)19(3,4)26-21(25-18)15-12-10-14(11-13-15)20(22,23)16-8-6-7-9-17(16)24-5/h6-13H,1-5H3.
What are the key properties of 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 360.21 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(2-methoxyphenyl)methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169023583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).