N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide

C9H14F3N3 — CID 126756080

IUPACN'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide
SMILESCC(C)=C(N)/C(=C\N=C(/C)N)C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-5(2)8(14)7(9(10,11)12)4-15-6(3)13/h4H,14H2,1-3H3,(H2,13,15)/b7-4+
InChIKeyNKFOLJPFHKYAIW-QPJJXVBHSA-N
MW221.23 g/mol
LogP2.06
Rot. Bonds2

About N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide

N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide (PubChem CID 126756080) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide.

Molecular Properties

Compound NameN'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide
PubChem CID126756080
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC NameN'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide
SMILESCC(C)=C(N)/C(=C\N=C(/C)N)C(F)(F)F
InChIInChI=1S/C9H14F3N3/c1-5(2)8(14)7(9(10,11)12)4-15-6(3)13/h4H,14H2,1-3H3,(H2,13,15)/b7-4+
InChIKeyNKFOLJPFHKYAIW-QPJJXVBHSA-N
XLogP2.06
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide?
The IUPAC name of N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide (CID 126756080) is N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide.
What is the SMILES notation for N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide?
The canonical SMILES for N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide is CC(C)=C(N)/C(=C\N=C(/C)N)C(F)(F)F.
What is the InChIKey of N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide?
The InChIKey is NKFOLJPFHKYAIW-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-5(2)8(14)7(9(10,11)12)4-15-6(3)13/h4H,14H2,1-3H3,(H2,13,15)/b7-4+.
What are the key properties of N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide?
N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide has a molecular weight of 221.23 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1E)-3-amino-4-methyl-2-(trifluoromethyl)penta-1,3-dienyl]ethanimidamide is sourced from PubChem (CID 126756080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).