(3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine

C7H9F3N2 — CID 145297824

IUPAC(3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine
SMILESC=C/C(N)=C\C(=N/C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-3-5(11)4-6(12-2)7(8,9)10/h3-4H,1,11H2,2H3/b5-4+,12-6+
InChIKeyIRYLGLMKTSUAPO-ICLXBRQCSA-N
MW178.16 g/mol
LogP1.65
Rot. Bonds2

About (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine

(3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine (PubChem CID 145297824) has the molecular formula C7H9F3N2 and a molecular weight of 178.16 g/mol. Its IUPAC name is (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine.

Molecular Properties

Compound Name(3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine
PubChem CID145297824
Molecular FormulaC7H9F3N2
Molecular Weight178.16 g/mol
Exact Mass178.07
IUPAC Name(3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine
SMILESC=C/C(N)=C\C(=N/C)C(F)(F)F
InChIInChI=1S/C7H9F3N2/c1-3-5(11)4-6(12-2)7(8,9)10/h3-4H,1,11H2,2H3/b5-4+,12-6+
InChIKeyIRYLGLMKTSUAPO-ICLXBRQCSA-N
XLogP1.65
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.16
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine 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 (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine?
The IUPAC name of (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine (CID 145297824) is (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine.
What is the SMILES notation for (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine?
The canonical SMILES for (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine is C=C/C(N)=C\C(=N/C)C(F)(F)F.
What is the InChIKey of (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine?
The InChIKey is IRYLGLMKTSUAPO-ICLXBRQCSA-N. The full InChI is InChI=1S/C7H9F3N2/c1-3-5(11)4-6(12-2)7(8,9)10/h3-4H,1,11H2,2H3/b5-4+,12-6+.
What are the key properties of (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine?
(3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine has a molecular weight of 178.16 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6,6,6-trifluoro-5-methyliminohexa-1,3-dien-3-amine is sourced from PubChem (CID 145297824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).