1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

C16H22BF3O4 — CID 154712157

IUPAC1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCC1(C)OB(CC(O)COc2cccc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H22BF3O4/c1-14(2)15(3,4)24-17(23-14)9-12(21)10-22-13-7-5-6-11(8-13)16(18,19)20/h5-8,12,21H,9-10H2,1-4H3
InChIKeyNSBSIXWDANYDEB-UHFFFAOYSA-N
MW346.15 g/mol
LogP3.54
Rot. Bonds5

About 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol

1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (PubChem CID 154712157) has the molecular formula C16H22BF3O4 and a molecular weight of 346.15 g/mol. Its IUPAC name is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.

Molecular Properties

Compound Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
PubChem CID154712157
Molecular FormulaC16H22BF3O4
Molecular Weight346.15 g/mol
Exact Mass346.16
IUPAC Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol
SMILESCC1(C)OB(CC(O)COc2cccc(C(F)(F)F)c2)OC1(C)C
InChIInChI=1S/C16H22BF3O4/c1-14(2)15(3,4)24-17(23-14)9-12(21)10-22-13-7-5-6-11(8-13)16(18,19)20/h5-8,12,21H,9-10H2,1-4H3
InChIKeyNSBSIXWDANYDEB-UHFFFAOYSA-N
XLogP3.54
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.15
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol (CID 154712157) is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol.
What is the SMILES notation for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The canonical SMILES for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is CC1(C)OB(CC(O)COc2cccc(C(F)(F)F)c2)OC1(C)C.
What is the InChIKey of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
The InChIKey is NSBSIXWDANYDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BF3O4/c1-14(2)15(3,4)24-17(23-14)9-12(21)10-22-13-7-5-6-11(8-13)16(18,19)20/h5-8,12,21H,9-10H2,1-4H3.
What are the key properties of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol?
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol has a molecular weight of 346.15 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[3-(trifluoromethyl)phenoxy]propan-2-ol is sourced from PubChem (CID 154712157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).