2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride

C21H19ClF2N6 — CID 134141441

IUPAC2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(F)cc3F)cc2)cc1
InChIInChI=1S/C21H18F2N6.ClH/c22-18-9-10-20(19(23)11-18)28-26-12-14-1-5-16(6-2-14)17-7-3-15(4-8-17)13-27-29-21(24)25;/h1-13,28H,(H4,24,25,29);1H/b26-12+,27-13+;
InChIKeyBSAZUMPTQNFSAO-DKXXZCGGSA-N
MW428.87 g/mol
LogP4.11
Rot. Bonds6

About 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride

2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride (PubChem CID 134141441) has the molecular formula C21H19ClF2N6 and a molecular weight of 428.87 g/mol. Its IUPAC name is 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride.

Molecular Properties

Compound Name2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
PubChem CID134141441
Molecular FormulaC21H19ClF2N6
Molecular Weight428.87 g/mol
Exact Mass428.13
IUPAC Name2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride
SMILESCl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(F)cc3F)cc2)cc1
InChIInChI=1S/C21H18F2N6.ClH/c22-18-9-10-20(19(23)11-18)28-26-12-14-1-5-16(6-2-14)17-7-3-15(4-8-17)13-27-29-21(24)25;/h1-13,28H,(H4,24,25,29);1H/b26-12+,27-13+;
InChIKeyBSAZUMPTQNFSAO-DKXXZCGGSA-N
XLogP4.11
TPSA101.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The IUPAC name of 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride (CID 134141441) is 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride.
What is the SMILES notation for 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The canonical SMILES for 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride is Cl.NC(N)=N/N=C/c1ccc(-c2ccc(/C=N/Nc3ccc(F)cc3F)cc2)cc1.
What is the InChIKey of 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
The InChIKey is BSAZUMPTQNFSAO-DKXXZCGGSA-N. The full InChI is InChI=1S/C21H18F2N6.ClH/c22-18-9-10-20(19(23)11-18)28-26-12-14-1-5-16(6-2-14)17-7-3-15(4-8-17)13-27-29-21(24)25;/h1-13,28H,(H4,24,25,29);1H/b26-12+,27-13+;.
What are the key properties of 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride?
2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride has a molecular weight of 428.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[4-[4-[(E)-[(2,4-difluorophenyl)hydrazinylidene]methyl]phenyl]phenyl]methylideneamino]guanidine;hydrochloride is sourced from PubChem (CID 134141441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).