2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C22H26BFO2 — CID 171111964

IUPAC2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C(Cc2ccccc2)Cc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BFO2/c1-21(2)22(3,4)26-23(25-21)20(24)19(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3
InChIKeyTUXQOYBNAHHGPY-UHFFFAOYSA-N
MW352.26 g/mol
LogP5.33
Rot. Bonds5

About 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171111964) has the molecular formula C22H26BFO2 and a molecular weight of 352.26 g/mol. Its IUPAC name is 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171111964
Molecular FormulaC22H26BFO2
Molecular Weight352.26 g/mol
Exact Mass352.20
IUPAC Name2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(C(F)=C(Cc2ccccc2)Cc2ccccc2)OC1(C)C
InChIInChI=1S/C22H26BFO2/c1-21(2)22(3,4)26-23(25-21)20(24)19(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3
InChIKeyTUXQOYBNAHHGPY-UHFFFAOYSA-N
XLogP5.33
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.26
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-fluoro-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]phenol
CID 171114579
trimethyl-[(Z)-3-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]silane
CID 102226563
2-[(E)-1,3-diphenylpent-2-en-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46220785
4,4,5,5-tetramethyl-2-(1,3,3,3-tetrafluoro-2-phenylprop-1-enyl)-1,3,2-dioxaborolane
CID 171112040
4,4,5,5-tetramethyl-2-[(Z)-2-methyl-3-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 102483613
2-[(2Z)-2,3-dibenzylhepta-2,6-dienyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 177485824
4,4,5,5-tetramethyl-2-[4-phenyl-1,1-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-1-en-2-yl]-1,3,2-dioxaborolane
CID 132917896
1,1,1,5-tetrafluoro-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pent-4-en-2-amine
CID 171112305
2-(1-fluoro-2-naphthalen-2-ylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113367
1-benzyl-3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]pyrrolidine
CID 171111962
2-[1-fluoro-2-(2-methoxyphenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171114611
2-[1-fluoro-2-(furan-2-yl)-4-[(2-methylpropan-2-yl)oxy]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 171113234

Frequently Asked Questions

What is the IUPAC name of 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171111964) is 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(C(F)=C(Cc2ccccc2)Cc2ccccc2)OC1(C)C.
What is the InChIKey of 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TUXQOYBNAHHGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BFO2/c1-21(2)22(3,4)26-23(25-21)20(24)19(15-17-11-7-5-8-12-17)16-18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3.
What are the key properties of 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 352.26 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-benzyl-1-fluoro-3-phenylprop-1-enyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171111964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).