ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C15H21BF4O3 — CID 142362387

IUPACethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC.CC1(C)OB(c2ccc(OC(F)(F)F)cc2F)OC1(C)C
InChIInChI=1S/C13H15BF4O3.C2H6/c1-11(2)12(3,4)21-14(20-11)9-6-5-8(7-10(9)15)19-13(16,17)18;1-2/h5-7H,1-4H3;1-2H3
InChIKeyTWMGHYDKPZVTDS-UHFFFAOYSA-N
MW336.13 g/mol
LogP4.05
Rot. Bonds2

About ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 142362387) has the molecular formula C15H21BF4O3 and a molecular weight of 336.13 g/mol. Its IUPAC name is ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Nameethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID142362387
Molecular FormulaC15H21BF4O3
Molecular Weight336.13 g/mol
Exact Mass336.15
IUPAC Nameethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC.CC1(C)OB(c2ccc(OC(F)(F)F)cc2F)OC1(C)C
InChIInChI=1S/C13H15BF4O3.C2H6/c1-11(2)12(3,4)21-14(20-11)9-6-5-8(7-10(9)15)19-13(16,17)18;1-2/h5-7H,1-4H3;1-2H3
InChIKeyTWMGHYDKPZVTDS-UHFFFAOYSA-N
XLogP4.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.13
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-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

ethane;2-[2-(methoxymethyl)-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 142412838
2-(2-fluoro-4-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79661221
4,4,5,5-tetramethyl-2-[3-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 2760602
2-[2-fluoro-4-(oxetan-3-yloxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 90043426
4,4,5,5-tetramethyl-2-[2-nitro-5-(trifluoromethoxy)phenyl]-1,3,2-dioxaborolane
CID 75486959
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
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-(2-fluoro-4-octoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 158403225
2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-(trifluoromethyl)pyrimidine
CID 140761254
2-(4-but-3-enoxy-2-fluorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662763
2-[2-fluoro-4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]oxyphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 87085409
3-[2-fluoro-4-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170802201

Frequently Asked Questions

What is the IUPAC name of ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 142362387) is ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC.CC1(C)OB(c2ccc(OC(F)(F)F)cc2F)OC1(C)C.
What is the InChIKey of ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is TWMGHYDKPZVTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BF4O3.C2H6/c1-11(2)12(3,4)21-14(20-11)9-6-5-8(7-10(9)15)19-13(16,17)18;1-2/h5-7H,1-4H3;1-2H3.
What are the key properties of ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 336.13 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[2-fluoro-4-(trifluoromethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 142362387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).