[5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine

C8H9AtFN3 — CID 85088031

IUPAC[5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine
SMILESNC(N)=NCc1ccc(F)c([At])c1
InChIInChI=1S/C8H9AtFN3/c9-6-3-5(1-2-7(6)10)4-13-8(11)12/h1-3H,4H2,(H4,11,12,13)
InChIKeyYTEUIHIPWLOIEG-UHFFFAOYSA-N
MW376.18 g/mol
LogP-0.23
Rot. Bonds2

About [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine

[5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine (PubChem CID 85088031) has the molecular formula C8H9AtFN3 and a molecular weight of 376.18 g/mol. Its IUPAC name is [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine.

Molecular Properties

Compound Name[5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine
PubChem CID85088031
Molecular FormulaC8H9AtFN3
Molecular Weight376.18 g/mol
Exact Mass376.07
IUPAC Name[5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine
SMILESNC(N)=NCc1ccc(F)c([At])c1
InChIInChI=1S/C8H9AtFN3/c9-6-3-5(1-2-7(6)10)4-13-8(11)12/h1-3H,4H2,(H4,11,12,13)
InChIKeyYTEUIHIPWLOIEG-UHFFFAOYSA-N
XLogP-0.23
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.18
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine 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-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine?
The IUPAC name of [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine (CID 85088031) is [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine.
What is the SMILES notation for [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine?
The canonical SMILES for [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine is NC(N)=NCc1ccc(F)c([At])c1.
What is the InChIKey of [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine?
The InChIKey is YTEUIHIPWLOIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9AtFN3/c9-6-3-5(1-2-7(6)10)4-13-8(11)12/h1-3H,4H2,(H4,11,12,13).
What are the key properties of [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine?
[5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine has a molecular weight of 376.18 g/mol, XLogP of -0.23, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(diaminomethylideneamino)methyl]-2-fluorophenyl]astatine is sourced from PubChem (CID 85088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).