2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride

C15H12Cl3F3N4 — CID 20843852

IUPAC2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2F3N4.ClH/c16-11-6-3-9(7-12(11)17)13(23-24-14(21)22)8-1-4-10(5-2-8)15(18,19)20;/h1-7H,(H4,21,22,24);1H/b23-13-;
InChIKeyZNKMVFUARSELHB-OWGUYUHOSA-N
MW411.64 g/mol
LogP4.46
Rot. Bonds3

About 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride

2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride (PubChem CID 20843852) has the molecular formula C15H12Cl3F3N4 and a molecular weight of 411.64 g/mol. Its IUPAC name is 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride
PubChem CID20843852
Molecular FormulaC15H12Cl3F3N4
Molecular Weight411.64 g/mol
Exact Mass410.01
IUPAC Name2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C15H11Cl2F3N4.ClH/c16-11-6-3-9(7-12(11)17)13(23-24-14(21)22)8-1-4-10(5-2-8)15(18,19)20;/h1-7H,(H4,21,22,24);1H/b23-13-;
InChIKeyZNKMVFUARSELHB-OWGUYUHOSA-N
XLogP4.46
TPSA76.76 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.64
LogP ≤ 54.46
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-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride?
The IUPAC name of 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride (CID 20843852) is 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride?
The canonical SMILES for 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride is Cl.NC(N)=N/N=C(/c1ccc(C(F)(F)F)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride?
The InChIKey is ZNKMVFUARSELHB-OWGUYUHOSA-N. The full InChI is InChI=1S/C15H11Cl2F3N4.ClH/c16-11-6-3-9(7-12(11)17)13(23-24-14(21)22)8-1-4-10(5-2-8)15(18,19)20;/h1-7H,(H4,21,22,24);1H/b23-13-;.
What are the key properties of 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride?
2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride has a molecular weight of 411.64 g/mol, XLogP of 4.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(3,4-dichlorophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]guanidine;hydrochloride is sourced from PubChem (CID 20843852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).