1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride

C17H17BrClF3N4 — CID 54606762

IUPAC1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride
SMILESC/N=C(\NC)N/N=C(/c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C17H16BrF3N4.ClH/c1-22-16(23-2)25-24-15(12-5-9-14(18)10-6-12)11-3-7-13(8-4-11)17(19,20)21;/h3-10H,1-2H3,(H2,22,23,25);1H/b24-15+;
InChIKeyGXTHQSGMSMDQNG-CFYFISJPSA-N
MW449.70 g/mol
LogP4.44
Rot. Bonds3

About 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride

1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride (PubChem CID 54606762) has the molecular formula C17H17BrClF3N4 and a molecular weight of 449.70 g/mol. Its IUPAC name is 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride.

Molecular Properties

Compound Name1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride
PubChem CID54606762
Molecular FormulaC17H17BrClF3N4
Molecular Weight449.70 g/mol
Exact Mass448.03
IUPAC Name1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride
SMILESC/N=C(\NC)N/N=C(/c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1.Cl
InChIInChI=1S/C17H16BrF3N4.ClH/c1-22-16(23-2)25-24-15(12-5-9-14(18)10-6-12)11-3-7-13(8-4-11)17(19,20)21;/h3-10H,1-2H3,(H2,22,23,25);1H/b24-15+;
InChIKeyGXTHQSGMSMDQNG-CFYFISJPSA-N
XLogP4.44
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.70
LogP ≤ 54.44
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 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride?
The IUPAC name of 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride (CID 54606762) is 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride.
What is the SMILES notation for 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride?
The canonical SMILES for 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride is C/N=C(\NC)N/N=C(/c1ccc(Br)cc1)c1ccc(C(F)(F)F)cc1.Cl.
What is the InChIKey of 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride?
The InChIKey is GXTHQSGMSMDQNG-CFYFISJPSA-N. The full InChI is InChI=1S/C17H16BrF3N4.ClH/c1-22-16(23-2)25-24-15(12-5-9-14(18)10-6-12)11-3-7-13(8-4-11)17(19,20)21;/h3-10H,1-2H3,(H2,22,23,25);1H/b24-15+;.
What are the key properties of 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride?
1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride has a molecular weight of 449.70 g/mol, XLogP of 4.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methylidene]amino]-2,3-dimethylguanidine;hydrochloride is sourced from PubChem (CID 54606762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).