N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide

C14H24F3N3 — CID 166882820

IUPACN-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide
SMILESCC/C(C)=C(N)\C(=C/N/C(C)=N/C(C)CC)C(F)(F)F
InChIInChI=1S/C14H24F3N3/c1-6-9(3)13(18)12(14(15,16)17)8-19-11(5)20-10(4)7-2/h8,10H,6-7,18H2,1-5H3,(H,19,20)/b12-8+,13-9+
InChIKeyCJYMSPPCWVQCTN-QHKWOANTSA-N
MW291.36 g/mol
LogP3.88
Rot. Bonds5

About N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide

N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide (PubChem CID 166882820) has the molecular formula C14H24F3N3 and a molecular weight of 291.36 g/mol. Its IUPAC name is N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide.

Molecular Properties

Compound NameN-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide
PubChem CID166882820
Molecular FormulaC14H24F3N3
Molecular Weight291.36 g/mol
Exact Mass291.19
IUPAC NameN-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide
SMILESCC/C(C)=C(N)\C(=C/N/C(C)=N/C(C)CC)C(F)(F)F
InChIInChI=1S/C14H24F3N3/c1-6-9(3)13(18)12(14(15,16)17)8-19-11(5)20-10(4)7-2/h8,10H,6-7,18H2,1-5H3,(H,19,20)/b12-8+,13-9+
InChIKeyCJYMSPPCWVQCTN-QHKWOANTSA-N
XLogP3.88
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 53.88
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,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide?
The IUPAC name of N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide (CID 166882820) is N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide.
What is the SMILES notation for N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide?
The canonical SMILES for N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide is CC/C(C)=C(N)\C(=C/N/C(C)=N/C(C)CC)C(F)(F)F.
What is the InChIKey of N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide?
The InChIKey is CJYMSPPCWVQCTN-QHKWOANTSA-N. The full InChI is InChI=1S/C14H24F3N3/c1-6-9(3)13(18)12(14(15,16)17)8-19-11(5)20-10(4)7-2/h8,10H,6-7,18H2,1-5H3,(H,19,20)/b12-8+,13-9+.
What are the key properties of N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide?
N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide has a molecular weight of 291.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-3-amino-4-methyl-2-(trifluoromethyl)hexa-1,3-dienyl]-N'-butan-2-ylethanimidamide is sourced from PubChem (CID 166882820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).