2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride

C9H9Cl2F3N4 — CID 44542177

IUPAC2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3N4.ClH/c10-7-2-1-5(4-16-17-8(14)15)3-6(7)9(11,12)13;/h1-4H,(H4,14,15,17);1H/b16-4+;
InChIKeyOMYOUCJVJYJITH-CQCNNJTASA-N
MW301.10 g/mol
LogP2.39
Rot. Bonds2

About 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride

2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride (PubChem CID 44542177) has the molecular formula C9H9Cl2F3N4 and a molecular weight of 301.10 g/mol. Its IUPAC name is 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride
PubChem CID44542177
Molecular FormulaC9H9Cl2F3N4
Molecular Weight301.10 g/mol
Exact Mass300.02
IUPAC Name2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H8ClF3N4.ClH/c10-7-2-1-5(4-16-17-8(14)15)3-6(7)9(11,12)13;/h1-4H,(H4,14,15,17);1H/b16-4+;
InChIKeyOMYOUCJVJYJITH-CQCNNJTASA-N
XLogP2.39
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.10
LogP ≤ 52.39
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-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride (CID 44542177) is 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride is Cl.NC(N)=N/N=C/c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride?
The InChIKey is OMYOUCJVJYJITH-CQCNNJTASA-N. The full InChI is InChI=1S/C9H8ClF3N4.ClH/c10-7-2-1-5(4-16-17-8(14)15)3-6(7)9(11,12)13;/h1-4H,(H4,14,15,17);1H/b16-4+;.
What are the key properties of 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride?
2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride has a molecular weight of 301.10 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 44542177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).