1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline

C16H21BF3NO2 — CID 176912780

IUPAC1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
SMILESCC1(C)OB(C2(C(F)(F)F)NCCc3ccccc32)OC1(C)C
InChIInChI=1S/C16H21BF3NO2/c1-13(2)14(3,4)23-17(22-13)15(16(18,19)20)12-8-6-5-7-11(12)9-10-21-15/h5-8,21H,9-10H2,1-4H3
InChIKeyIAXBXRJGFIIVOC-UHFFFAOYSA-N
MW327.16 g/mol
LogP3.22
Rot. Bonds1

About 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline

1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline (PubChem CID 176912780) has the molecular formula C16H21BF3NO2 and a molecular weight of 327.16 g/mol. Its IUPAC name is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline.

Molecular Properties

Compound Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
PubChem CID176912780
Molecular FormulaC16H21BF3NO2
Molecular Weight327.16 g/mol
Exact Mass327.16
IUPAC Name1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline
SMILESCC1(C)OB(C2(C(F)(F)F)NCCc3ccccc32)OC1(C)C
InChIInChI=1S/C16H21BF3NO2/c1-13(2)14(3,4)23-17(22-13)15(16(18,19)20)12-8-6-5-7-11(12)9-10-21-15/h5-8,21H,9-10H2,1-4H3
InChIKeyIAXBXRJGFIIVOC-UHFFFAOYSA-N
XLogP3.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.16
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline?
The IUPAC name of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline (CID 176912780) is 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline.
What is the SMILES notation for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline?
The canonical SMILES for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline is CC1(C)OB(C2(C(F)(F)F)NCCc3ccccc32)OC1(C)C.
What is the InChIKey of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline?
The InChIKey is IAXBXRJGFIIVOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BF3NO2/c1-13(2)14(3,4)23-17(22-13)15(16(18,19)20)12-8-6-5-7-11(12)9-10-21-15/h5-8,21H,9-10H2,1-4H3.
What are the key properties of 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline?
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline has a molecular weight of 327.16 g/mol, XLogP of 3.22, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-3,4-dihydro-2H-isoquinoline is sourced from PubChem (CID 176912780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).