ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C20H38BFO2 — CID 144795670

IUPACethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC.CC.CC.CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C14H20BFO2.3C2H6/c1-6-10-9-11(7-8-12(10)16)15-17-13(2,3)14(4,5)18-15;3*1-2/h7-9H,6H2,1-5H3;3*1-2H3
InChIKeyFVFROWRPPPOGFP-UHFFFAOYSA-N
MW340.33 g/mol
LogP5.77
Rot. Bonds2

About ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 144795670) has the molecular formula C20H38BFO2 and a molecular weight of 340.33 g/mol. Its IUPAC name is ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID144795670
Molecular FormulaC20H38BFO2
Molecular Weight340.33 g/mol
Exact Mass340.29
IUPAC Nameethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC.CC.CC.CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C14H20BFO2.3C2H6/c1-6-10-9-11(7-8-12(10)16)15-17-13(2,3)14(4,5)18-15;3*1-2/h7-9H,6H2,1-5H3;3*1-2H3
InChIKeyFVFROWRPPPOGFP-UHFFFAOYSA-N
XLogP5.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.33
LogP ≤ 55.77
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

N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-2-methylpropan-1-amine
CID 75487267
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140723688
2-(4-dimethylphosphoryl-3-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 178024833
2-[4-(4-butan-2-ylphenyl)-3-ethylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70914221
tert-butyl N-[[2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetyl]amino]carbamate
CID 146676052
[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] propanoate
CID 174986607
2-[3-(fluoromethyl)-4-methylsulfonylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162524028
tert-butyl-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-dimethylsilane
CID 167730544
2-[4-fluoro-3-(4-fluorophenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142555851
2-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanone
CID 58540359
2-(3-fluoro-4-nitrophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 46739531
2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 59023064

Frequently Asked Questions

What is the IUPAC name of ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 144795670) is ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC.CC.CC.CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1F.
What is the InChIKey of ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is FVFROWRPPPOGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BFO2.3C2H6/c1-6-10-9-11(7-8-12(10)16)15-17-13(2,3)14(4,5)18-15;3*1-2/h7-9H,6H2,1-5H3;3*1-2H3.
What are the key properties of ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 340.33 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(3-ethyl-4-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 144795670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).