(4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile

C9H9F3N2O — CID 162588850

IUPAC(4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile
SMILESC=C(C#N)C/C=C\C(=C/N)OC(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-7(5-13)3-2-4-8(6-14)15-9(10,11)12/h2,4,6H,1,3,14H2/b4-2-,8-6+
InChIKeyLUVJAXQNJZGPOD-XSHHVMTCSA-N
MW218.18 g/mol
LogP2.35
Rot. Bonds4

About (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile

(4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile (PubChem CID 162588850) has the molecular formula C9H9F3N2O and a molecular weight of 218.18 g/mol. Its IUPAC name is (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile.

Molecular Properties

Compound Name(4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile
PubChem CID162588850
Molecular FormulaC9H9F3N2O
Molecular Weight218.18 g/mol
Exact Mass218.07
IUPAC Name(4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile
SMILESC=C(C#N)C/C=C\C(=C/N)OC(F)(F)F
InChIInChI=1S/C9H9F3N2O/c1-7(5-13)3-2-4-8(6-14)15-9(10,11)12/h2,4,6H,1,3,14H2/b4-2-,8-6+
InChIKeyLUVJAXQNJZGPOD-XSHHVMTCSA-N
XLogP2.35
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile?
The IUPAC name of (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile (CID 162588850) is (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile.
What is the SMILES notation for (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile?
The canonical SMILES for (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile is C=C(C#N)C/C=C\C(=C/N)OC(F)(F)F.
What is the InChIKey of (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile?
The InChIKey is LUVJAXQNJZGPOD-XSHHVMTCSA-N. The full InChI is InChI=1S/C9H9F3N2O/c1-7(5-13)3-2-4-8(6-14)15-9(10,11)12/h2,4,6H,1,3,14H2/b4-2-,8-6+.
What are the key properties of (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile?
(4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile has a molecular weight of 218.18 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-7-amino-2-methylidene-6-(trifluoromethoxy)hepta-4,6-dienenitrile is sourced from PubChem (CID 162588850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).