N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide

C13H21FN2 — CID 155728810

IUPACN'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide
SMILESC/C=C(F)\C=C(C)/C(=C/CC)C/N=C(\C)N
InChIInChI=1S/C13H21FN2/c1-5-7-12(9-16-11(4)15)10(3)8-13(14)6-2/h6-8H,5,9H2,1-4H3,(H2,15,16)/b10-8-,12-7+,13-6+
InChIKeyXDVAIYBWJQQSJG-NQBSRSBCSA-N
MW224.32 g/mol
LogP3.52
Rot. Bonds5

About N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide

N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide (PubChem CID 155728810) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide
PubChem CID155728810
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide
SMILESC/C=C(F)\C=C(C)/C(=C/CC)C/N=C(\C)N
InChIInChI=1S/C13H21FN2/c1-5-7-12(9-16-11(4)15)10(3)8-13(14)6-2/h6-8H,5,9H2,1-4H3,(H2,15,16)/b10-8-,12-7+,13-6+
InChIKeyXDVAIYBWJQQSJG-NQBSRSBCSA-N
XLogP3.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.52
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'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide?
The IUPAC name of N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide (CID 155728810) is N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide.
What is the SMILES notation for N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide?
The canonical SMILES for N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide is C/C=C(F)\C=C(C)/C(=C/CC)C/N=C(\C)N.
What is the InChIKey of N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide?
The InChIKey is XDVAIYBWJQQSJG-NQBSRSBCSA-N. The full InChI is InChI=1S/C13H21FN2/c1-5-7-12(9-16-11(4)15)10(3)8-13(14)6-2/h6-8H,5,9H2,1-4H3,(H2,15,16)/b10-8-,12-7+,13-6+.
What are the key properties of N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide?
N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide has a molecular weight of 224.32 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2Z,3Z,5E)-5-fluoro-3-methyl-2-propylidenehepta-3,5-dienyl]ethanimidamide is sourced from PubChem (CID 155728810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).