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

C17H17BrF3N3O — CID 57268995

IUPAC1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCc1ccc(Br)c(N/C(N)=N/Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3O/c1-2-11-6-7-14(18)15(9-11)24-16(22)23-10-12-4-3-5-13(8-12)25-17(19,20)21/h3-9H,2,10H2,1H3,(H3,22,23,24)
InChIKeyZTKGKZPZIOCXIH-UHFFFAOYSA-N
MW416.24 g/mol
LogP4.84
Rot. Bonds5

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

1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 57268995) has the molecular formula C17H17BrF3N3O and a molecular weight of 416.24 g/mol. Its IUPAC name is 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID57268995
Molecular FormulaC17H17BrF3N3O
Molecular Weight416.24 g/mol
Exact Mass415.05
IUPAC Name1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCc1ccc(Br)c(N/C(N)=N/Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3O/c1-2-11-6-7-14(18)15(9-11)24-16(22)23-10-12-4-3-5-13(8-12)25-17(19,20)21/h3-9H,2,10H2,1H3,(H3,22,23,24)
InChIKeyZTKGKZPZIOCXIH-UHFFFAOYSA-N
XLogP4.84
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.84
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'}

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Related Compounds

1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751574
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
1-(3-ethylphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111048065
2-[(3-methylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111046277
2-[(3-ethoxyphenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111049449
2-[[3-[(dimethylamino)methyl]phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111064461
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine
CID 111097979
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728
2-[[3-(2,2-difluoroethoxy)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111097978
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
2-[3-[[[amino-(3-ethylanilino)methylidene]amino]methyl]phenoxy]acetamide
CID 111801752

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine (CID 57268995) is 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine is CCc1ccc(Br)c(N/C(N)=N/Cc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is ZTKGKZPZIOCXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O/c1-2-11-6-7-14(18)15(9-11)24-16(22)23-10-12-4-3-5-13(8-12)25-17(19,20)21/h3-9H,2,10H2,1H3,(H3,22,23,24).
What are the key properties of 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine?
1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 416.24 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 57268995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).