2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C16H22BFO2 — CID 171362138

IUPAC2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCc2cccc(F)c2)OC1(C)C
InChIInChI=1S/C16H22BFO2/c1-15(2)16(3,4)20-17(19-15)11-6-5-8-13-9-7-10-14(18)12-13/h6-7,9-12H,5,8H2,1-4H3/b11-6+
InChIKeyLWQAFMRJHKOELH-IZZDOVSWSA-N
MW276.16 g/mol
LogP3.95
Rot. Bonds4

About 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 171362138) has the molecular formula C16H22BFO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID171362138
Molecular FormulaC16H22BFO2
Molecular Weight276.16 g/mol
Exact Mass276.17
IUPAC Name2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C=C/CCc2cccc(F)c2)OC1(C)C
InChIInChI=1S/C16H22BFO2/c1-15(2)16(3,4)20-17(19-15)11-6-5-8-13-9-7-10-14(18)12-13/h6-7,9-12H,5,8H2,1-4H3/b11-6+
InChIKeyLWQAFMRJHKOELH-IZZDOVSWSA-N
XLogP3.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(3-fluorophenyl)ethyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 90030592
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
acetylene;1-butyl-3-fluorobenzene
CID 142913636
2-[(3-fluorophenyl)methyl]-2,4,4-trimethyl-1,3-thiazolidine
CID 114834375
4,4,5,5-tetramethyl-2-non-1-enyl-1,3,2-dioxaborolane
CID 86013616
(Z)-4-(3-fluorophenyl)-N-methylbut-2-en-1-amine
CID 117265824
(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102079733
2-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 163281441
1-(bromomethyl)-3-fluorobenzene;ethane
CID 90998374
(2R)-4-(3-fluorophenyl)butan-2-amine
CID 22831507
2-(3-fluorophenyl)ethanesulfonyl chloride
CID 2759097
1-[2-(3-fluorophenyl)ethyl]-1-methylhydrazine
CID 105433799

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 171362138) is 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C=C/CCc2cccc(F)c2)OC1(C)C.
What is the InChIKey of 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is LWQAFMRJHKOELH-IZZDOVSWSA-N. The full InChI is InChI=1S/C16H22BFO2/c1-15(2)16(3,4)20-17(19-15)11-6-5-8-13-9-7-10-14(18)12-13/h6-7,9-12H,5,8H2,1-4H3/b11-6+.
What are the key properties of 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 276.16 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(3-fluorophenyl)but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 171362138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).