1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine

C18H19BrF3N3 — CID 22120129

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H19BrF3N3/c1-4-12-6-5-7-14(10-12)24(2)17(23)25(3)16-11-13(18(20,21)22)8-9-15(16)19/h5-11,23H,4H2,1-3H3/b23-17+
InChIKeyVDMKSXWBLFEIMS-HAVVHWLPSA-N
MW414.27 g/mol
LogP5.54
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine

1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine (PubChem CID 22120129) has the molecular formula C18H19BrF3N3 and a molecular weight of 414.27 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
PubChem CID22120129
Molecular FormulaC18H19BrF3N3
Molecular Weight414.27 g/mol
Exact Mass413.07
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(C(F)(F)F)ccc1Br
InChIInChI=1S/C18H19BrF3N3/c1-4-12-6-5-7-14(10-12)24(2)17(23)25(3)16-11-13(18(20,21)22)8-9-15(16)19/h5-11,23H,4H2,1-3H3/b23-17+
InChIKeyVDMKSXWBLFEIMS-HAVVHWLPSA-N
XLogP5.54
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.27
LogP ≤ 55.54
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

1-(2-bromo-5-ethylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 22625567
1-[2-(2-bromoethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 54037139
2-[2-bromo-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121786
1-(2-chloro-5-ethylsulfanylphenyl)-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 18751658
1-(3-ethylphenyl)-1-methylguanidine
CID 19009787
1-(2-bromo-5-ethylphenyl)-1-(3-ethylphenyl)guanidine
CID 22120098
2-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 22121806
1-(3-ethylphenyl)-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1-methylguanidine;hydrochloride
CID 22121774
1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine
CID 57230854
N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456998
1,3-dimethyl-1-(3-methylphenyl)-3-naphthalen-1-ylguanidine
CID 18752264
1-ethyl-1,3-bis(3-ethylphenyl)-3-propan-2-ylguanidine
CID 10290893

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine (CID 22120129) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine is [H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cc(C(F)(F)F)ccc1Br.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
The InChIKey is VDMKSXWBLFEIMS-HAVVHWLPSA-N. The full InChI is InChI=1S/C18H19BrF3N3/c1-4-12-6-5-7-14(10-12)24(2)17(23)25(3)16-11-13(18(20,21)22)8-9-15(16)19/h5-11,23H,4H2,1-3H3/b23-17+.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine has a molecular weight of 414.27 g/mol, XLogP of 5.54, 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-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine is sourced from PubChem (CID 22120129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).