2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine

C17H17BrF3N3 — CID 10834805

IUPAC2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3/c1-3-11-7-8-14(18)15(9-11)23-16(22)24(2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyLSRIEIYKDPRTLE-UHFFFAOYSA-N
MW400.24 g/mol
LogP5.11
Rot. Bonds3

About 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine

2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 10834805) has the molecular formula C17H17BrF3N3 and a molecular weight of 400.24 g/mol. Its IUPAC name is 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID10834805
Molecular FormulaC17H17BrF3N3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3/c1-3-11-7-8-14(18)15(9-11)23-16(22)24(2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyLSRIEIYKDPRTLE-UHFFFAOYSA-N
XLogP5.11
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.24
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine (CID 10834805) is 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine is CCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is LSRIEIYKDPRTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3/c1-3-11-7-8-14(18)15(9-11)23-16(22)24(2)13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23).
What are the key properties of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine?
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 400.24 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 10834805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).