5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide

C13H18F2IN3O — CID 126606111

IUPAC5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1cc(OC(F)F)ccc1NCCCN(C)C
InChIInChI=1S/C13H18F2IN3O/c1-19(2)7-3-6-18-11-5-4-9(20-13(14)15)8-10(11)12(16)17/h4-5,8,13,17-18H,3,6-7H2,1-2H3/b17-12-
InChIKeyLDLIJDPTCZTSJJ-ATVHPVEESA-N
MW397.21 g/mol
LogP3.41
Rot. Bonds8

About 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide

5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide (PubChem CID 126606111) has the molecular formula C13H18F2IN3O and a molecular weight of 397.21 g/mol. Its IUPAC name is 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide.

Molecular Properties

Compound Name5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide
PubChem CID126606111
Molecular FormulaC13H18F2IN3O
Molecular Weight397.21 g/mol
Exact Mass397.05
IUPAC Name5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide
SMILES[H]/N=C(\I)c1cc(OC(F)F)ccc1NCCCN(C)C
InChIInChI=1S/C13H18F2IN3O/c1-19(2)7-3-6-18-11-5-4-9(20-13(14)15)8-10(11)12(16)17/h4-5,8,13,17-18H,3,6-7H2,1-2H3/b17-12-
InChIKeyLDLIJDPTCZTSJJ-ATVHPVEESA-N
XLogP3.41
TPSA48.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.21
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide 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 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide?
The IUPAC name of 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide (CID 126606111) is 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide.
What is the SMILES notation for 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide?
The canonical SMILES for 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide is [H]/N=C(\I)c1cc(OC(F)F)ccc1NCCCN(C)C.
What is the InChIKey of 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide?
The InChIKey is LDLIJDPTCZTSJJ-ATVHPVEESA-N. The full InChI is InChI=1S/C13H18F2IN3O/c1-19(2)7-3-6-18-11-5-4-9(20-13(14)15)8-10(11)12(16)17/h4-5,8,13,17-18H,3,6-7H2,1-2H3/b17-12-.
What are the key properties of 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide?
5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide has a molecular weight of 397.21 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethoxy)-2-[3-(dimethylamino)propylamino]benzenecarboximidoyl iodide is sourced from PubChem (CID 126606111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).