2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine

C13H17F3N2 — CID 162620118

IUPAC2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine
SMILES[H]/N=C/C(C)(CC)[C@H]1CC=NC(C(F)(F)F)=CC1=C
InChIInChI=1S/C13H17F3N2/c1-4-12(3,8-17)10-5-6-18-11(7-9(10)2)13(14,15)16/h6-8,10,17H,2,4-5H2,1,3H3/b17-8+/t10-,12?/m0/s1
InChIKeyQGLFLACVIASKFJ-DKKRZZRKSA-N
MW258.29 g/mol
LogP4.15
Rot. Bonds3

About 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine

2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine (PubChem CID 162620118) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine.

Molecular Properties

Compound Name2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine
PubChem CID162620118
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine
SMILES[H]/N=C/C(C)(CC)[C@H]1CC=NC(C(F)(F)F)=CC1=C
InChIInChI=1S/C13H17F3N2/c1-4-12(3,8-17)10-5-6-18-11(7-9(10)2)13(14,15)16/h6-8,10,17H,2,4-5H2,1,3H3/b17-8+/t10-,12?/m0/s1
InChIKeyQGLFLACVIASKFJ-DKKRZZRKSA-N
XLogP4.15
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine 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 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine?
The IUPAC name of 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine (CID 162620118) is 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine.
What is the SMILES notation for 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine?
The canonical SMILES for 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine is [H]/N=C/C(C)(CC)[C@H]1CC=NC(C(F)(F)F)=CC1=C.
What is the InChIKey of 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine?
The InChIKey is QGLFLACVIASKFJ-DKKRZZRKSA-N. The full InChI is InChI=1S/C13H17F3N2/c1-4-12(3,8-17)10-5-6-18-11(7-9(10)2)13(14,15)16/h6-8,10,17H,2,4-5H2,1,3H3/b17-8+/t10-,12?/m0/s1.
What are the key properties of 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine?
2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine has a molecular weight of 258.29 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4S)-5-methylidene-7-(trifluoromethyl)-3,4-dihydroazepin-4-yl]butan-1-imine is sourced from PubChem (CID 162620118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).