N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

C25H33BFN3O2 — CID 152806907

IUPACN-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC/N=C(/N=C(\N)c1ccc(C(C)(C)C)cc1)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C25H33BFN3O2/c1-23(2,3)17-11-9-16(10-12-17)21(28)30-22(29-8)19-15-18(13-14-20(19)27)26-31-24(4,5)25(6,7)32-26/h9-15H,1-8H3,(H2,28,29,30)
InChIKeySPRGQFUUKDDYBZ-UHFFFAOYSA-N
MW437.37 g/mol
LogP4.20
Rot. Bonds3

About N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide

N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (PubChem CID 152806907) has the molecular formula C25H33BFN3O2 and a molecular weight of 437.37 g/mol. Its IUPAC name is N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.

Molecular Properties

Compound NameN-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
PubChem CID152806907
Molecular FormulaC25H33BFN3O2
Molecular Weight437.37 g/mol
Exact Mass437.26
IUPAC NameN-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide
SMILESC/N=C(/N=C(\N)c1ccc(C(C)(C)C)cc1)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F
InChIInChI=1S/C25H33BFN3O2/c1-23(2,3)17-11-9-16(10-12-17)21(28)30-22(29-8)19-15-18(13-14-20(19)27)26-31-24(4,5)25(6,7)32-26/h9-15H,1-8H3,(H2,28,29,30)
InChIKeySPRGQFUUKDDYBZ-UHFFFAOYSA-N
XLogP4.20
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 54.20
H-Bond Donors ≤ 51
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': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The IUPAC name of N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide (CID 152806907) is N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide.
What is the SMILES notation for N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The canonical SMILES for N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is C/N=C(/N=C(\N)c1ccc(C(C)(C)C)cc1)c1cc(B2OC(C)(C)C(C)(C)O2)ccc1F.
What is the InChIKey of N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
The InChIKey is SPRGQFUUKDDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33BFN3O2/c1-23(2,3)17-11-9-16(10-12-17)21(28)30-22(29-8)19-15-18(13-14-20(19)27)26-31-24(4,5)25(6,7)32-26/h9-15H,1-8H3,(H2,28,29,30).
What are the key properties of N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide?
N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide has a molecular weight of 437.37 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-(4-tert-butylphenyl)methylidene]-2-fluoro-N'-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzenecarboximidamide is sourced from PubChem (CID 152806907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).