2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride

C17H18BrClF3N3O — CID 22121779

IUPAC2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride
SMILESCCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(OC(F)(F)F)c2)c1.Cl
InChIInChI=1S/C17H17BrF3N3O.ClH/c1-3-11-7-8-14(18)15(9-11)23-16(22)24(2)12-5-4-6-13(10-12)25-17(19,20)21;/h4-10H,3H2,1-2H3,(H2,22,23);1H
InChIKeyYOWVCIRKPXOORO-UHFFFAOYSA-N
MW452.70 g/mol
LogP5.41
Rot. Bonds4

About 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride

2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride (PubChem CID 22121779) has the molecular formula C17H18BrClF3N3O and a molecular weight of 452.70 g/mol. Its IUPAC name is 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride
PubChem CID22121779
Molecular FormulaC17H18BrClF3N3O
Molecular Weight452.70 g/mol
Exact Mass451.03
IUPAC Name2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride
SMILESCCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(OC(F)(F)F)c2)c1.Cl
InChIInChI=1S/C17H17BrF3N3O.ClH/c1-3-11-7-8-14(18)15(9-11)23-16(22)24(2)12-5-4-6-13(10-12)25-17(19,20)21;/h4-10H,3H2,1-2H3,(H2,22,23);1H
InChIKeyYOWVCIRKPXOORO-UHFFFAOYSA-N
XLogP5.41
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.70
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride?
The IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride (CID 22121779) is 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride is CCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(OC(F)(F)F)c2)c1.Cl.
What is the InChIKey of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride?
The InChIKey is YOWVCIRKPXOORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O.ClH/c1-3-11-7-8-14(18)15(9-11)23-16(22)24(2)12-5-4-6-13(10-12)25-17(19,20)21;/h4-10H,3H2,1-2H3,(H2,22,23);1H.
What are the key properties of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride?
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride has a molecular weight of 452.70 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride is sourced from PubChem (CID 22121779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).