2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine

C15H14BrFN4O — CID 16728611

IUPAC2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN4O/c16-12-3-6-14(11(7-12)8-20-21-15(18)19)22-9-10-1-4-13(17)5-2-10/h1-8H,9H2,(H4,18,19,21)/b20-8+
InChIKeyCSJBWXMVHCGKCK-DNTJNYDQSA-N
MW365.21 g/mol
LogP2.77
Rot. Bonds5

About 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine

2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine (PubChem CID 16728611) has the molecular formula C15H14BrFN4O and a molecular weight of 365.21 g/mol. Its IUPAC name is 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine
PubChem CID16728611
Molecular FormulaC15H14BrFN4O
Molecular Weight365.21 g/mol
Exact Mass364.03
IUPAC Name2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C15H14BrFN4O/c16-12-3-6-14(11(7-12)8-20-21-15(18)19)22-9-10-1-4-13(17)5-2-10/h1-8H,9H2,(H4,18,19,21)/b20-8+
InChIKeyCSJBWXMVHCGKCK-DNTJNYDQSA-N
XLogP2.77
TPSA85.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine 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-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine?
The IUPAC name of 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine (CID 16728611) is 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine is NC(N)=N/N=C/c1cc(Br)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine?
The InChIKey is CSJBWXMVHCGKCK-DNTJNYDQSA-N. The full InChI is InChI=1S/C15H14BrFN4O/c16-12-3-6-14(11(7-12)8-20-21-15(18)19)22-9-10-1-4-13(17)5-2-10/h1-8H,9H2,(H4,18,19,21)/b20-8+.
What are the key properties of 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine?
2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine has a molecular weight of 365.21 g/mol, XLogP of 2.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]guanidine is sourced from PubChem (CID 16728611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).