2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine

C10H11FN2 — CID 166919564

IUPAC2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine
SMILESCC#CC1=CC(F)N/C(=N/C)C=C1
InChIInChI=1S/C10H11FN2/c1-3-4-8-5-6-10(12-2)13-9(11)7-8/h5-7,9H,1-2H3,(H,12,13)
InChIKeySZGAPVROSVUENJ-UHFFFAOYSA-N
MW178.21 g/mol
LogP1.42
Rot. Bonds

About 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine

2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine (PubChem CID 166919564) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine.

Molecular Properties

Compound Name2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine
PubChem CID166919564
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine
SMILESCC#CC1=CC(F)N/C(=N/C)C=C1
InChIInChI=1S/C10H11FN2/c1-3-4-8-5-6-10(12-2)13-9(11)7-8/h5-7,9H,1-2H3,(H,12,13)
InChIKeySZGAPVROSVUENJ-UHFFFAOYSA-N
XLogP1.42
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-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-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine?
The IUPAC name of 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine (CID 166919564) is 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine.
What is the SMILES notation for 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine?
The canonical SMILES for 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine is CC#CC1=CC(F)N/C(=N/C)C=C1.
What is the InChIKey of 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine?
The InChIKey is SZGAPVROSVUENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-3-4-8-5-6-10(12-2)13-9(11)7-8/h5-7,9H,1-2H3,(H,12,13).
What are the key properties of 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine?
2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine has a molecular weight of 178.21 g/mol, XLogP of 1.42, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-4-prop-1-ynyl-1,2-dihydroazepin-7-imine is sourced from PubChem (CID 166919564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).