N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide

C14H24FN3 — CID 155779404

IUPACN'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide
SMILESCC/C=C(F)\N=C(/N)C(/N=C/C(C)CC)=C(C)C
InChIInChI=1S/C14H24FN3/c1-6-8-12(15)18-14(16)13(10(3)4)17-9-11(5)7-2/h8-9,11H,6-7H2,1-5H3,(H2,16,18)/b12-8-,17-9+
InChIKeyCPJXCLKTKAAIBH-BXOFLPTQSA-N
MW253.36 g/mol
LogP3.98
Rot. Bonds6

About N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide

N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide (PubChem CID 155779404) has the molecular formula C14H24FN3 and a molecular weight of 253.36 g/mol. Its IUPAC name is N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide.

Molecular Properties

Compound NameN'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide
PubChem CID155779404
Molecular FormulaC14H24FN3
Molecular Weight253.36 g/mol
Exact Mass253.20
IUPAC NameN'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide
SMILESCC/C=C(F)\N=C(/N)C(/N=C/C(C)CC)=C(C)C
InChIInChI=1S/C14H24FN3/c1-6-8-12(15)18-14(16)13(10(3)4)17-9-11(5)7-2/h8-9,11H,6-7H2,1-5H3,(H2,16,18)/b12-8-,17-9+
InChIKeyCPJXCLKTKAAIBH-BXOFLPTQSA-N
XLogP3.98
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.36
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide?
The IUPAC name of N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide (CID 155779404) is N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide.
What is the SMILES notation for N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide?
The canonical SMILES for N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide is CC/C=C(F)\N=C(/N)C(/N=C/C(C)CC)=C(C)C.
What is the InChIKey of N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide?
The InChIKey is CPJXCLKTKAAIBH-BXOFLPTQSA-N. The full InChI is InChI=1S/C14H24FN3/c1-6-8-12(15)18-14(16)13(10(3)4)17-9-11(5)7-2/h8-9,11H,6-7H2,1-5H3,(H2,16,18)/b12-8-,17-9+.
What are the key properties of N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide?
N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide has a molecular weight of 253.36 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-fluorobut-1-enyl]-3-methyl-2-(2-methylbutylideneamino)but-2-enimidamide is sourced from PubChem (CID 155779404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).