N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide

C16H20FN3 — CID 134187538

IUPACN'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide
SMILESC=C(/C=C(C)\C=C/C)N/C(C)=N/C(C)=C(F)\C=C\C#N
InChIInChI=1S/C16H20FN3/c1-6-8-12(2)11-13(3)19-15(5)20-14(4)16(17)9-7-10-18/h6-9,11H,3H2,1-2,4-5H3,(H,19,20)/b8-6-,9-7+,12-11-,16-14+
InChIKeyKQROTHFMGXZOET-ISNVGMDKSA-N
MW273.35 g/mol
LogP4.31
Rot. Bonds5

About N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide

N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide (PubChem CID 134187538) has the molecular formula C16H20FN3 and a molecular weight of 273.35 g/mol. Its IUPAC name is N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide
PubChem CID134187538
Molecular FormulaC16H20FN3
Molecular Weight273.35 g/mol
Exact Mass273.16
IUPAC NameN'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide
SMILESC=C(/C=C(C)\C=C/C)N/C(C)=N/C(C)=C(F)\C=C\C#N
InChIInChI=1S/C16H20FN3/c1-6-8-12(2)11-13(3)19-15(5)20-14(4)16(17)9-7-10-18/h6-9,11H,3H2,1-2,4-5H3,(H,19,20)/b8-6-,9-7+,12-11-,16-14+
InChIKeyKQROTHFMGXZOET-ISNVGMDKSA-N
XLogP4.31
TPSA48.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide?
The IUPAC name of N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide (CID 134187538) is N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide.
What is the SMILES notation for N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide?
The canonical SMILES for N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide is C=C(/C=C(C)\C=C/C)N/C(C)=N/C(C)=C(F)\C=C\C#N.
What is the InChIKey of N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide?
The InChIKey is KQROTHFMGXZOET-ISNVGMDKSA-N. The full InChI is InChI=1S/C16H20FN3/c1-6-8-12(2)11-13(3)19-15(5)20-14(4)16(17)9-7-10-18/h6-9,11H,3H2,1-2,4-5H3,(H,19,20)/b8-6-,9-7+,12-11-,16-14+.
What are the key properties of N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide?
N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide has a molecular weight of 273.35 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2E,4E)-5-cyano-3-fluoropenta-2,4-dien-2-yl]-N-[(3Z,5Z)-4-methylhepta-1,3,5-trien-2-yl]ethanimidamide is sourced from PubChem (CID 134187538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).