2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine

C8H9ClFN5 — CID 2729955

IUPAC2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H9ClFN5/c9-5-3-4(1-2-6(5)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)
InChIKeyWEVBBIBQCXPDKL-UHFFFAOYSA-N
MW229.65 g/mol
LogP0.70
Rot. Bonds1

About 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine

2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine (PubChem CID 2729955) has the molecular formula C8H9ClFN5 and a molecular weight of 229.65 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine
PubChem CID2729955
Molecular FormulaC8H9ClFN5
Molecular Weight229.65 g/mol
Exact Mass229.05
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine
SMILESNC(N)=N/C(N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C8H9ClFN5/c9-5-3-4(1-2-6(5)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15)
InChIKeyWEVBBIBQCXPDKL-UHFFFAOYSA-N
XLogP0.70
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.65
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine (CID 2729955) is 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine is NC(N)=N/C(N)=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine?
The InChIKey is WEVBBIBQCXPDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClFN5/c9-5-3-4(1-2-6(5)10)14-8(13)15-7(11)12/h1-3H,(H6,11,12,13,14,15).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine?
2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine has a molecular weight of 229.65 g/mol, XLogP of 0.70, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 2729955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).