4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane

C21H31B2F3O4 — CID 154712177

IUPAC4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane
SMILESCC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H31B2F3O4/c1-16(2)17(3,4)28-22(27-16)20(9,23-29-18(5,6)19(7,8)30-23)14-10-12-15(13-11-14)21(24,25)26/h10-13H,1-9H3
InChIKeyGLDQNEZNNLOAPR-UHFFFAOYSA-N
MW426.09 g/mol
LogP5.23
Rot. Bonds3

About 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane (PubChem CID 154712177) has the molecular formula C21H31B2F3O4 and a molecular weight of 426.09 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane
PubChem CID154712177
Molecular FormulaC21H31B2F3O4
Molecular Weight426.09 g/mol
Exact Mass426.24
IUPAC Name4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane
SMILESCC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H31B2F3O4/c1-16(2)17(3,4)28-22(27-16)20(9,23-29-18(5,6)19(7,8)30-23)14-10-12-15(13-11-14)21(24,25)26/h10-13H,1-9H3
InChIKeyGLDQNEZNNLOAPR-UHFFFAOYSA-N
XLogP5.23
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.09
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[1-[4-(4-methylphenyl)phenyl]-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]-1,3,2-dioxaborolane
CID 177461570
(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methanol
CID 134939690
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]triazole
CID 172644847
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
2-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]propane-2-sulfinamide
CID 102405355
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
2-[2,4-bis(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethane
CID 171507112
2,2,3,3-tetramethyl-1-[4-(trifluoromethyl)phenoxy]borirane
CID 144628017
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 170815876
triethyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]silane
CID 101476740
4-methyl-N-[(R)-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[4-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 154713229

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane (CID 154712177) is 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane is CC(B1OC(C)(C)C(C)(C)O1)(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane?
The InChIKey is GLDQNEZNNLOAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31B2F3O4/c1-16(2)17(3,4)28-22(27-16)20(9,23-29-18(5,6)19(7,8)30-23)14-10-12-15(13-11-14)21(24,25)26/h10-13H,1-9H3.
What are the key properties of 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane has a molecular weight of 426.09 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 154712177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).