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

C17H17BrF3N3 — CID 18751912

IUPAC1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1ccc(Br)c(N(C)/C(N)=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3/c1-3-11-7-8-14(18)15(9-11)24(2)16(22)23-13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyYDSXYTOWWXTACB-UHFFFAOYSA-N
MW400.24 g/mol
LogP5.11
Rot. Bonds3

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

1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 18751912) has the molecular formula C17H17BrF3N3 and a molecular weight of 400.24 g/mol. Its IUPAC name is 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID18751912
Molecular FormulaC17H17BrF3N3
Molecular Weight400.24 g/mol
Exact Mass399.06
IUPAC Name1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine
SMILESCCc1ccc(Br)c(N(C)/C(N)=N/c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3/c1-3-11-7-8-14(18)15(9-11)24(2)16(22)23-13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyYDSXYTOWWXTACB-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'}

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Related Compounds

N,N'-di-(m-ethylphenyl)-N-methylguanidine
CID 9921810
1-(2,5-Dibromophenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine;hydrochloride
CID 22120068
2-(2-Bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262000
2-(2-Bromophenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262005
2-[2-Bromo-5-ethyl-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262008
2-[2-Bromo-3-ethyl-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262079
2-(3-Bromophenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
CID 45262086
2-(2,5-Dibromo-3-ethylphenyl)-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262095
2-(2-Bromo-3,5-diethylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
CID 45262103
2-[2,5-Dibromo-3-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262116
1-(3-Ethylphenyl)-1-methyl-2-phenylguanidine;hydrochloride
CID 45262117
1,2-Bis(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262124

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine (CID 18751912) is 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine is CCc1ccc(Br)c(N(C)/C(N)=N/c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is YDSXYTOWWXTACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3/c1-3-11-7-8-14(18)15(9-11)24(2)16(22)23-13-6-4-5-12(10-13)17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23).
What are the key properties of 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine?
1-(2-bromo-5-ethylphenyl)-1-methyl-2-[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 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 18751912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).