1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride

C9H13ClFN5 — CID 11971727

IUPAC1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/Cc1ccc(F)cc1
InChIInChI=1S/C9H12FN5.ClH/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12;/h1-4H,5H2,(H6,11,12,13,14,15);1H
InChIKeyWSOAAFUXPQNIKN-UHFFFAOYSA-N
MW245.69 g/mol
LogP0.34
Rot. Bonds2

About 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride

1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride (PubChem CID 11971727) has the molecular formula C9H13ClFN5 and a molecular weight of 245.69 g/mol. Its IUPAC name is 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride.

Molecular Properties

Compound Name1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride
PubChem CID11971727
Molecular FormulaC9H13ClFN5
Molecular Weight245.69 g/mol
Exact Mass245.08
IUPAC Name1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride
SMILESCl.NC(N)=N/C(N)=N/Cc1ccc(F)cc1
InChIInChI=1S/C9H12FN5.ClH/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12;/h1-4H,5H2,(H6,11,12,13,14,15);1H
InChIKeyWSOAAFUXPQNIKN-UHFFFAOYSA-N
XLogP0.34
TPSA102.78 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.69
LogP ≤ 50.34
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 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride?
The IUPAC name of 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride (CID 11971727) is 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride.
What is the SMILES notation for 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride?
The canonical SMILES for 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride is Cl.NC(N)=N/C(N)=N/Cc1ccc(F)cc1.
What is the InChIKey of 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride?
The InChIKey is WSOAAFUXPQNIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FN5.ClH/c10-7-3-1-6(2-4-7)5-14-9(13)15-8(11)12;/h1-4H,5H2,(H6,11,12,13,14,15);1H.
What are the key properties of 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride?
1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride has a molecular weight of 245.69 g/mol, XLogP of 0.34, 2 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylidene)-2-[(4-fluorophenyl)methyl]guanidine;hydrochloride is sourced from PubChem (CID 11971727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).