3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine

C15H17FN4 — CID 116514116

IUPAC3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine
SMILESCCN(/C(=N/c1ccccc1)NN)c1cccc(F)c1
InChIInChI=1S/C15H17FN4/c1-2-20(14-10-6-7-12(16)11-14)15(19-17)18-13-8-4-3-5-9-13/h3-11H,2,17H2,1H3,(H,18,19)
InChIKeyQPUPDGYJCGGLLR-UHFFFAOYSA-N
MW272.33 g/mol
LogP2.80
Rot. Bonds3

About 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine

3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine (PubChem CID 116514116) has the molecular formula C15H17FN4 and a molecular weight of 272.33 g/mol. Its IUPAC name is 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine.

Molecular Properties

Compound Name3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine
PubChem CID116514116
Molecular FormulaC15H17FN4
Molecular Weight272.33 g/mol
Exact Mass272.14
IUPAC Name3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine
SMILESCCN(/C(=N/c1ccccc1)NN)c1cccc(F)c1
InChIInChI=1S/C15H17FN4/c1-2-20(14-10-6-7-12(16)11-14)15(19-17)18-13-8-4-3-5-9-13/h3-11H,2,17H2,1H3,(H,18,19)
InChIKeyQPUPDGYJCGGLLR-UHFFFAOYSA-N
XLogP2.80
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine?
The IUPAC name of 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine (CID 116514116) is 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine.
What is the SMILES notation for 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine?
The canonical SMILES for 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine is CCN(/C(=N/c1ccccc1)NN)c1cccc(F)c1.
What is the InChIKey of 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine?
The InChIKey is QPUPDGYJCGGLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4/c1-2-20(14-10-6-7-12(16)11-14)15(19-17)18-13-8-4-3-5-9-13/h3-11H,2,17H2,1H3,(H,18,19).
What are the key properties of 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine?
3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine has a molecular weight of 272.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-ethyl-1-(3-fluorophenyl)-2-phenylguanidine is sourced from PubChem (CID 116514116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).