3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine

C13H18F2N2O — CID 86633923

IUPAC3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(CC(F)F)CC2
InChIInChI=1S/C13H18F2N2O/c1-18-12-7-10-3-5-17(8-13(14)15)4-2-9(10)6-11(12)16/h6-7,13H,2-5,8,16H2,1H3
InChIKeyQPQGGCQKUAZTBB-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.94
Rot. Bonds3

About 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine

3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine (PubChem CID 86633923) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine.

Molecular Properties

Compound Name3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
PubChem CID86633923
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine
SMILESCOc1cc2c(cc1N)CCN(CC(F)F)CC2
InChIInChI=1S/C13H18F2N2O/c1-18-12-7-10-3-5-17(8-13(14)15)4-2-9(10)6-11(12)16/h6-7,13H,2-5,8,16H2,1H3
InChIKeyQPQGGCQKUAZTBB-UHFFFAOYSA-N
XLogP1.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-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 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The IUPAC name of 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine (CID 86633923) is 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine.
What is the SMILES notation for 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The canonical SMILES for 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine is COc1cc2c(cc1N)CCN(CC(F)F)CC2.
What is the InChIKey of 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
The InChIKey is QPQGGCQKUAZTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-18-12-7-10-3-5-17(8-13(14)15)4-2-9(10)6-11(12)16/h6-7,13H,2-5,8,16H2,1H3.
What are the key properties of 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine?
3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine has a molecular weight of 256.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethyl)-7-methoxy-1,2,4,5-tetrahydro-3-benzazepin-8-amine is sourced from PubChem (CID 86633923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).