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

C17H18BrClF3N3 — CID 22121787

IUPAC2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride
SMILESCCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C17H17BrF3N3.ClH/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);1H
InChIKeyVAFWODHFMCOEJQ-UHFFFAOYSA-N
MW436.70 g/mol
LogP5.53
Rot. Bonds3

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

2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride (PubChem CID 22121787) has the molecular formula C17H18BrClF3N3 and a molecular weight of 436.70 g/mol. Its IUPAC name is 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride.

Molecular Properties

Compound Name2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride
PubChem CID22121787
Molecular FormulaC17H18BrClF3N3
Molecular Weight436.70 g/mol
Exact Mass435.03
IUPAC Name2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride
SMILESCCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(C(F)(F)F)c2)c1.Cl
InChIInChI=1S/C17H17BrF3N3.ClH/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);1H
InChIKeyVAFWODHFMCOEJQ-UHFFFAOYSA-N
XLogP5.53
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.70
LogP ≤ 55.53
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

CID 9921810
CID 9921810
CID 22120068
CID 22120068
CID 45262000
CID 45262000
CID 45262005
CID 45262005
CID 45262008
CID 45262008
CID 45262079
CID 45262079
CID 45262086
CID 45262086
CID 45262095
CID 45262095
CID 45262103
CID 45262103
CID 45262116
CID 45262116
CID 45262117
CID 45262117
CID 45262124
CID 45262124

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride?
The IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride (CID 22121787) is 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride.
What is the SMILES notation for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride?
The canonical SMILES for 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride is CCc1ccc(Br)c(/N=C(\N)N(C)c2cccc(C(F)(F)F)c2)c1.Cl.
What is the InChIKey of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride?
The InChIKey is VAFWODHFMCOEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3.ClH/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);1H.
What are the key properties of 2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride?
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethyl)phenyl]guanidine;hydrochloride has a molecular weight of 436.70 g/mol, XLogP of 5.53, 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;hydrochloride is sourced from PubChem (CID 22121787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).