N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine

C13H19BF3NO2 — CID 146981868

IUPACN-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BF3NO2/c1-9(13(15,16)17)7-10(8-18-6)14-19-11(2,3)12(4,5)20-14/h7-8H,6H2,1-5H3/b9-7+,10-8+
InChIKeyAOLUDOZGDKEUSS-FIFLTTCUSA-N
MW289.11 g/mol
LogP3.71
Rot. Bonds3

About N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine

N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine (PubChem CID 146981868) has the molecular formula C13H19BF3NO2 and a molecular weight of 289.11 g/mol. Its IUPAC name is N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine
PubChem CID146981868
Molecular FormulaC13H19BF3NO2
Molecular Weight289.11 g/mol
Exact Mass289.15
IUPAC NameN-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)C(F)(F)F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H19BF3NO2/c1-9(13(15,16)17)7-10(8-18-6)14-19-11(2,3)12(4,5)20-14/h7-8H,6H2,1-5H3/b9-7+,10-8+
InChIKeyAOLUDOZGDKEUSS-FIFLTTCUSA-N
XLogP3.71
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.11
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine (CID 146981868) is N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine is C=N/C=C(\C=C(/C)C(F)(F)F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine?
The InChIKey is AOLUDOZGDKEUSS-FIFLTTCUSA-N. The full InChI is InChI=1S/C13H19BF3NO2/c1-9(13(15,16)17)7-10(8-18-6)14-19-11(2,3)12(4,5)20-14/h7-8H,6H2,1-5H3/b9-7+,10-8+.
What are the key properties of N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine?
N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine has a molecular weight of 289.11 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z,3E)-5,5,5-trifluoro-4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 146981868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).