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

C8H8BrFN4 — CID 87880578

IUPAC2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(F)ccc1Br
InChIInChI=1S/C8H8BrFN4/c9-7-2-1-6(10)3-5(7)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+
InChIKeyDUEIJOCXJJXGAO-YIXHJXPBSA-N
MW259.08 g/mol
LogP1.20
Rot. Bonds2

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

2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine (PubChem CID 87880578) has the molecular formula C8H8BrFN4 and a molecular weight of 259.08 g/mol. Its IUPAC name is 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine.

Molecular Properties

Compound Name2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine
PubChem CID87880578
Molecular FormulaC8H8BrFN4
Molecular Weight259.08 g/mol
Exact Mass257.99
IUPAC Name2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine
SMILESNC(N)=N/N=C/c1cc(F)ccc1Br
InChIInChI=1S/C8H8BrFN4/c9-7-2-1-6(10)3-5(7)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+
InChIKeyDUEIJOCXJJXGAO-YIXHJXPBSA-N
XLogP1.20
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.08
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine?
The IUPAC name of 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine (CID 87880578) is 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine.
What is the SMILES notation for 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine?
The canonical SMILES for 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine is NC(N)=N/N=C/c1cc(F)ccc1Br.
What is the InChIKey of 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine?
The InChIKey is DUEIJOCXJJXGAO-YIXHJXPBSA-N. The full InChI is InChI=1S/C8H8BrFN4/c9-7-2-1-6(10)3-5(7)4-13-14-8(11)12/h1-4H,(H4,11,12,14)/b13-4+.
What are the key properties of 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine?
2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine has a molecular weight of 259.08 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(2-bromo-5-fluorophenyl)methylideneamino]guanidine is sourced from PubChem (CID 87880578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).