2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride

C9H12ClFN4 — CID 87880621

IUPAC2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride
SMILESCc1cc(/C=N/N=C(N)N)ccc1F.Cl
InChIInChI=1S/C9H11FN4.ClH/c1-6-4-7(2-3-8(6)10)5-13-14-9(11)12;/h2-5H,1H3,(H4,11,12,14);1H/b13-5+;
InChIKeyYPORCQNHYSITAQ-CMZQJCRFSA-N
MW230.67 g/mol
LogP1.16
Rot. Bonds2

About 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride

2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride (PubChem CID 87880621) has the molecular formula C9H12ClFN4 and a molecular weight of 230.67 g/mol. Its IUPAC name is 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride
PubChem CID87880621
Molecular FormulaC9H12ClFN4
Molecular Weight230.67 g/mol
Exact Mass230.07
IUPAC Name2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride
SMILESCc1cc(/C=N/N=C(N)N)ccc1F.Cl
InChIInChI=1S/C9H11FN4.ClH/c1-6-4-7(2-3-8(6)10)5-13-14-9(11)12;/h2-5H,1H3,(H4,11,12,14);1H/b13-5+;
InChIKeyYPORCQNHYSITAQ-CMZQJCRFSA-N
XLogP1.16
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 51.16
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)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride (CID 87880621) is 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride is Cc1cc(/C=N/N=C(N)N)ccc1F.Cl.
What is the InChIKey of 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride?
The InChIKey is YPORCQNHYSITAQ-CMZQJCRFSA-N. The full InChI is InChI=1S/C9H11FN4.ClH/c1-6-4-7(2-3-8(6)10)5-13-14-9(11)12;/h2-5H,1H3,(H4,11,12,14);1H/b13-5+;.
What are the key properties of 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride?
2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride has a molecular weight of 230.67 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(4-fluoro-3-methylphenyl)methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 87880621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).