2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride

C19H22BrClF3N3O — CID 45262053

IUPAC2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(OC(F)(F)F)c2Br)c1.Cl
InChIInChI=1S/C19H21BrF3N3O.ClH/c1-4-12-7-6-8-14(9-12)26(3)18(24)25-15-10-13(5-2)11-16(17(15)20)27-19(21,22)23;/h6-11H,4-5H2,1-3H3,(H2,24,25);1H
InChIKeyMGQMMQBBRZGBTD-UHFFFAOYSA-N
MW480.76 g/mol
LogP5.98
Rot. Bonds5

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

2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (PubChem CID 45262053) has the molecular formula C19H22BrClF3N3O and a molecular weight of 480.76 g/mol. Its IUPAC name is 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.

Molecular Properties

Compound Name2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
PubChem CID45262053
Molecular FormulaC19H22BrClF3N3O
Molecular Weight480.76 g/mol
Exact Mass479.06
IUPAC Name2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
SMILESCCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(OC(F)(F)F)c2Br)c1.Cl
InChIInChI=1S/C19H21BrF3N3O.ClH/c1-4-12-7-6-8-14(9-12)26(3)18(24)25-15-10-13(5-2)11-16(17(15)20)27-19(21,22)23;/h6-11H,4-5H2,1-3H3,(H2,24,25);1H
InChIKeyMGQMMQBBRZGBTD-UHFFFAOYSA-N
XLogP5.98
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.76
LogP ≤ 55.98
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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Related Compounds

2-[2,5-Dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45265053
2-(2-Bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10597974
2-(2-Bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751574
1-(2-Bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751712
1-(3-Ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
CID 18752269
2-(3-Ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 19367342
2-(2-Bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine;hydrochloride
CID 22121779
2-[2-(2-Bromoethyl)phenyl]-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 54136041
1-(2-Bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine
CID 57268995
1-(2-Bromo-5-ethylphenyl)-2-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 67574509
N''-(2-Bromo-5-ethyl-3-trifluoromethoxy-phenyl)-N-(3-ethyl-phenyl)-N-methyl-guanidine; hydrochloride
CID 44356752
N''-(2,5-Dibromo-3-trifluoromethoxy-phenyl)-N-(3-ethyl-phenyl)-N-methyl-guanidine; hydrochloride
CID 44356757

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The IUPAC name of 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride (CID 45262053) is 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride.
What is the SMILES notation for 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The canonical SMILES for 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is CCc1cccc(N(C)/C(N)=N/c2cc(CC)cc(OC(F)(F)F)c2Br)c1.Cl.
What is the InChIKey of 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
The InChIKey is MGQMMQBBRZGBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF3N3O.ClH/c1-4-12-7-6-8-14(9-12)26(3)18(24)25-15-10-13(5-2)11-16(17(15)20)27-19(21,22)23;/h6-11H,4-5H2,1-3H3,(H2,24,25);1H.
What are the key properties of 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride?
2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride has a molecular weight of 480.76 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride is sourced from PubChem (CID 45262053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).