2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

C17H17BrF3N3O — CID 54136041

IUPAC2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCN(/C(N)=N/c1ccccc1CCBr)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H17BrF3N3O/c1-24(13-6-4-7-14(11-13)25-17(19,20)21)16(22)23-15-8-3-2-5-12(15)9-10-18/h2-8,11H,9-10H2,1H3,(H2,22,23)
InChIKeyNXTJJJOTVWOFQV-UHFFFAOYSA-N
MW416.24 g/mol
LogP4.61
Rot. Bonds5

About 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 54136041) has the molecular formula C17H17BrF3N3O and a molecular weight of 416.24 g/mol. Its IUPAC name is 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID54136041
Molecular FormulaC17H17BrF3N3O
Molecular Weight416.24 g/mol
Exact Mass415.05
IUPAC Name2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCN(/C(N)=N/c1ccccc1CCBr)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H17BrF3N3O/c1-24(13-6-4-7-14(11-13)25-17(19,20)21)16(22)23-15-8-3-2-5-12(15)9-10-18/h2-8,11H,9-10H2,1H3,(H2,22,23)
InChIKeyNXTJJJOTVWOFQV-UHFFFAOYSA-N
XLogP4.61
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (CID 54136041) is 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is CN(/C(N)=N/c1ccccc1CCBr)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is NXTJJJOTVWOFQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O/c1-24(13-6-4-7-14(11-13)25-17(19,20)21)16(22)23-15-8-3-2-5-12(15)9-10-18/h2-8,11H,9-10H2,1H3,(H2,22,23).
What are the key properties of 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 416.24 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 54136041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).