2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile

C15H14BF3N4O2 — CID 169341174

IUPAC2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC1(C)OB(c2cc(F)c(F)c(F)c2NN=C(C#N)C#N)OC1(C)C
InChIInChI=1S/C15H14BF3N4O2/c1-14(2)15(3,4)25-16(24-14)9-5-10(17)11(18)12(19)13(9)23-22-8(6-20)7-21/h5,23H,1-4H3
InChIKeyQURKCAYQNMXCDW-UHFFFAOYSA-N
MW350.11 g/mol
LogP2.22
Rot. Bonds3

About 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile

2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile (PubChem CID 169341174) has the molecular formula C15H14BF3N4O2 and a molecular weight of 350.11 g/mol. Its IUPAC name is 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile
PubChem CID169341174
Molecular FormulaC15H14BF3N4O2
Molecular Weight350.11 g/mol
Exact Mass350.12
IUPAC Name2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile
SMILESCC1(C)OB(c2cc(F)c(F)c(F)c2NN=C(C#N)C#N)OC1(C)C
InChIInChI=1S/C15H14BF3N4O2/c1-14(2)15(3,4)25-16(24-14)9-5-10(17)11(18)12(19)13(9)23-22-8(6-20)7-21/h5,23H,1-4H3
InChIKeyQURKCAYQNMXCDW-UHFFFAOYSA-N
XLogP2.22
TPSA90.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.11
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_B(17)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile?
The IUPAC name of 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile (CID 169341174) is 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile.
What is the SMILES notation for 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile?
The canonical SMILES for 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile is CC1(C)OB(c2cc(F)c(F)c(F)c2NN=C(C#N)C#N)OC1(C)C.
What is the InChIKey of 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile?
The InChIKey is QURKCAYQNMXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BF3N4O2/c1-14(2)15(3,4)25-16(24-14)9-5-10(17)11(18)12(19)13(9)23-22-8(6-20)7-21/h5,23H,1-4H3.
What are the key properties of 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile?
2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile has a molecular weight of 350.11 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,3,4-trifluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hydrazinylidene]propanedinitrile is sourced from PubChem (CID 169341174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).