2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide

C11H17F3N2 — CID 126755986

IUPAC2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide
SMILESC=C(C)/C(=C\N=C(/N)C(C)CC)C(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-5-8(4)10(15)16-6-9(7(2)3)11(12,13)14/h6,8H,2,5H2,1,3-4H3,(H2,15,16)/b9-6+
InChIKeyDXQHVSUCJLCIPU-RMKNXTFCSA-N
MW234.26 g/mol
LogP3.41
Rot. Bonds4

About 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide

2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide (PubChem CID 126755986) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide.

Molecular Properties

Compound Name2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide
PubChem CID126755986
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide
SMILESC=C(C)/C(=C\N=C(/N)C(C)CC)C(F)(F)F
InChIInChI=1S/C11H17F3N2/c1-5-8(4)10(15)16-6-9(7(2)3)11(12,13)14/h6,8H,2,5H2,1,3-4H3,(H2,15,16)/b9-6+
InChIKeyDXQHVSUCJLCIPU-RMKNXTFCSA-N
XLogP3.41
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.41
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 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide?
The IUPAC name of 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide (CID 126755986) is 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide.
What is the SMILES notation for 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide?
The canonical SMILES for 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide is C=C(C)/C(=C\N=C(/N)C(C)CC)C(F)(F)F.
What is the InChIKey of 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide?
The InChIKey is DXQHVSUCJLCIPU-RMKNXTFCSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-5-8(4)10(15)16-6-9(7(2)3)11(12,13)14/h6,8H,2,5H2,1,3-4H3,(H2,15,16)/b9-6+.
What are the key properties of 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide?
2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide has a molecular weight of 234.26 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N'-[(1E)-3-methyl-2-(trifluoromethyl)buta-1,3-dienyl]butanimidamide is sourced from PubChem (CID 126755986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).