2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide

C9H14F3N3 — CID 155266958

IUPAC2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide
SMILESC/C=C\C(=C/N=C(\N)C(C)N)C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-3-4-7(9(10,11)12)5-15-8(14)6(2)13/h3-6H,13H2,1-2H3,(H2,14,15)/b4-3-,7-5+
InChIKeyWVSKZCPBIQCJGZ-QVXLNCAUSA-N
MW221.23 g/mol
LogP1.71
Rot. Bonds3

About 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide

2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide (PubChem CID 155266958) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide.

Molecular Properties

Compound Name2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide
PubChem CID155266958
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC Name2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide
SMILESC/C=C\C(=C/N=C(\N)C(C)N)C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-3-4-7(9(10,11)12)5-15-8(14)6(2)13/h3-6H,13H2,1-2H3,(H2,14,15)/b4-3-,7-5+
InChIKeyWVSKZCPBIQCJGZ-QVXLNCAUSA-N
XLogP1.71
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 51.71
H-Bond Donors ≤ 52
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide
CID 162560089
7-(1,1-Difluoro-2-methylprop-2-enyl)-3,4-dihydroazocin-2-amine
CID 162606382

Frequently Asked Questions

What is the IUPAC name of 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide?
The IUPAC name of 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide (CID 155266958) is 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide.
What is the SMILES notation for 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide?
The canonical SMILES for 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide is C/C=C\C(=C/N=C(\N)C(C)N)C(F)(F)F.
What is the InChIKey of 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide?
The InChIKey is WVSKZCPBIQCJGZ-QVXLNCAUSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-3-4-7(9(10,11)12)5-15-8(14)6(2)13/h3-6H,13H2,1-2H3,(H2,14,15)/b4-3-,7-5+.
What are the key properties of 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide?
2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide has a molecular weight of 221.23 g/mol, XLogP of 1.71, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N'-[(1E,3Z)-2-(trifluoromethyl)penta-1,3-dienyl]propanimidamide is sourced from PubChem (CID 155266958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).