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

C17H17BrF3N3O — CID 18751712

IUPAC1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1ccc(Br)c(N(C)/C(N)=N/c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3O/c1-3-11-7-8-14(18)15(9-11)24(2)16(22)23-12-5-4-6-13(10-12)25-17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyDNFCTLQFDRRUEI-UHFFFAOYSA-N
MW416.24 g/mol
LogP4.99
Rot. Bonds4

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

1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 18751712) has the molecular formula C17H17BrF3N3O and a molecular weight of 416.24 g/mol. Its IUPAC name is 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID18751712
Molecular FormulaC17H17BrF3N3O
Molecular Weight416.24 g/mol
Exact Mass415.05
IUPAC Name1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1ccc(Br)c(N(C)/C(N)=N/c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H17BrF3N3O/c1-3-11-7-8-14(18)15(9-11)24(2)16(22)23-12-5-4-6-13(10-12)25-17(19,20)21/h4-10H,3H2,1-2H3,(H2,22,23)
InChIKeyDNFCTLQFDRRUEI-UHFFFAOYSA-N
XLogP4.99
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 54.99
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-Bromo-5-ethyl-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45262053
2-[2,5-Dibromo-3-(trifluoromethoxy)phenyl]-1-(3-ethylphenyl)-1-methylguanidine;hydrochloride
CID 45265053
2-(2,5-Dibromophenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10647935
1-[4-Bromo-3-(trifluoromethyl)phenyl]-2-[4-[3-(diaminomethylideneamino)phenoxy]phenyl]guanidine
CID 171341518
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-(3-Ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751679
2-(3-Methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18751793
1-(3-Ethylphenyl)-2-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751887
1-(2,5-Dibromophenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
CID 18752001
1-(3-Ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine
CID 18752269
2-(3-Ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 19367342

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine (CID 18751712) is 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine is CCc1ccc(Br)c(N(C)/C(N)=N/c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is DNFCTLQFDRRUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrF3N3O/c1-3-11-7-8-14(18)15(9-11)24(2)16(22)23-12-5-4-6-13(10-12)25-17(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-(trifluoromethoxy)phenyl]guanidine?
1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 416.24 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-ethylphenyl)-1-methyl-2-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 18751712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).