N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide

C13H19FN2 — CID 164867167

IUPACN'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide
SMILESC=C(C)/C(N)=N/C(=C/C(F)=C(C)C)C(=C)C
InChIInChI=1S/C13H19FN2/c1-8(2)11(14)7-12(9(3)4)16-13(15)10(5)6/h7H,3,5H2,1-2,4,6H3,(H2,15,16)/b12-7+
InChIKeySGKAGNRGTIGJHH-KPKJPENVSA-N
MW222.31 g/mol
LogP3.64
Rot. Bonds4

About N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide

N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide (PubChem CID 164867167) has the molecular formula C13H19FN2 and a molecular weight of 222.31 g/mol. Its IUPAC name is N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide.

Molecular Properties

Compound NameN'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide
PubChem CID164867167
Molecular FormulaC13H19FN2
Molecular Weight222.31 g/mol
Exact Mass222.15
IUPAC NameN'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide
SMILESC=C(C)/C(N)=N/C(=C/C(F)=C(C)C)C(=C)C
InChIInChI=1S/C13H19FN2/c1-8(2)11(14)7-12(9(3)4)16-13(15)10(5)6/h7H,3,5H2,1-2,4,6H3,(H2,15,16)/b12-7+
InChIKeySGKAGNRGTIGJHH-KPKJPENVSA-N
XLogP3.64
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide?
The IUPAC name of N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide (CID 164867167) is N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide.
What is the SMILES notation for N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide?
The canonical SMILES for N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide is C=C(C)/C(N)=N/C(=C/C(F)=C(C)C)C(=C)C.
What is the InChIKey of N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide?
The InChIKey is SGKAGNRGTIGJHH-KPKJPENVSA-N. The full InChI is InChI=1S/C13H19FN2/c1-8(2)11(14)7-12(9(3)4)16-13(15)10(5)6/h7H,3,5H2,1-2,4,6H3,(H2,15,16)/b12-7+.
What are the key properties of N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide?
N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide has a molecular weight of 222.31 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3E)-5-fluoro-2,6-dimethylhepta-1,3,5-trien-3-yl]-2-methylprop-2-enimidamide is sourced from PubChem (CID 164867167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).