3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine

C12H18F3N3 — CID 123758096

IUPAC3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine
SMILESCCC/N=C1\CC(CC)C(N)=NC=C1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-3-5-17-10-6-8(4-2)11(16)18-7-9(10)12(13,14)15/h7-8H,3-6H2,1-2H3,(H2,16,18)/b17-10+
InChIKeyWTNCEMNQZNCNPE-LICLKQGHSA-N
MW261.29 g/mol
LogP3.07
Rot. Bonds3

About 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine

3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine (PubChem CID 123758096) has the molecular formula C12H18F3N3 and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine.

Molecular Properties

Compound Name3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine
PubChem CID123758096
Molecular FormulaC12H18F3N3
Molecular Weight261.29 g/mol
Exact Mass261.15
IUPAC Name3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine
SMILESCCC/N=C1\CC(CC)C(N)=NC=C1C(F)(F)F
InChIInChI=1S/C12H18F3N3/c1-3-5-17-10-6-8(4-2)11(16)18-7-9(10)12(13,14)15/h7-8H,3-6H2,1-2H3,(H2,16,18)/b17-10+
InChIKeyWTNCEMNQZNCNPE-LICLKQGHSA-N
XLogP3.07
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine with MolForge

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

Launch Full Analysis

Related Compounds

5-Butan-2-ylimino-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
CID 123304727
5-(3,4-Dimethylpentan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
CID 123417312
5-(3,3-Dimethylbutan-2-ylimino)-3-ethyl-6-fluoro-3,4-dihydroazepin-2-amine
CID 123652958
3,5-dimethyl-4-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]iminohex-5-en-2-amine
CID 163897078

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine?
The IUPAC name of 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine (CID 123758096) is 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine.
What is the SMILES notation for 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine?
The canonical SMILES for 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine is CCC/N=C1\CC(CC)C(N)=NC=C1C(F)(F)F.
What is the InChIKey of 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine?
The InChIKey is WTNCEMNQZNCNPE-LICLKQGHSA-N. The full InChI is InChI=1S/C12H18F3N3/c1-3-5-17-10-6-8(4-2)11(16)18-7-9(10)12(13,14)15/h7-8H,3-6H2,1-2H3,(H2,16,18)/b17-10+.
What are the key properties of 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine?
3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine has a molecular weight of 261.29 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-propylimino-6-(trifluoromethyl)-3,4-dihydroazepin-2-amine is sourced from PubChem (CID 123758096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).