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

C16H15BrF3N3O — CID 18751574

IUPAC2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1ccc(Br)c(/N=C(\N)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H15BrF3N3O/c1-2-10-6-7-13(17)14(8-10)23-15(21)22-11-4-3-5-12(9-11)24-16(18,19)20/h3-9H,2H2,1H3,(H3,21,22,23)
InChIKeyZLPTXQGSYOEJOM-UHFFFAOYSA-N
MW402.21 g/mol
LogP4.97
Rot. Bonds4

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

2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 18751574) has the molecular formula C16H15BrF3N3O and a molecular weight of 402.21 g/mol. Its IUPAC name is 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID18751574
Molecular FormulaC16H15BrF3N3O
Molecular Weight402.21 g/mol
Exact Mass401.04
IUPAC Name2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1ccc(Br)c(/N=C(\N)Nc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C16H15BrF3N3O/c1-2-10-6-7-13(17)14(8-10)23-15(21)22-11-4-3-5-12(9-11)24-16(18,19)20/h3-9H,2H2,1H3,(H3,21,22,23)
InChIKeyZLPTXQGSYOEJOM-UHFFFAOYSA-N
XLogP4.97
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 54.97
H-Bond Donors ≤ 52
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-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10597974
2-naphthalen-1-yl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 18751670
1-(2-bromo-5-ethylphenyl)-2-[[3-(trifluoromethoxy)phenyl]methyl]guanidine
CID 57268995
2-(2-bromo-5-methylsulfanylphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
CID 18752103
2-[2-chloro-5-(trifluoromethyl)thiophen-3-yl]-1-(3-ethylphenyl)guanidine
CID 174348474
1-(3-ethylphenyl)-2-(2,4,5-trifluorophenyl)guanidine
CID 139704563
1-ethyl-3-[3-(trifluoromethoxy)phenyl]urea
CID 58817774
2-(2-ethylphenyl)-1-(3-ethylphenyl)guanidine
CID 10587917
1-(3-ethylphenyl)-2-(7-fluoronaphthalen-1-yl)guanidine
CID 18751798
2-(2-ethylphenyl)-1-(3-ethylphenyl)guanidine;hydrochloride
CID 45265059
1-(3-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]guanidine
CID 18751640
4-(aminomethyl)-N-[3-(trifluoromethoxy)phenyl]benzamide;hydrochloride
CID 171320799

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine (CID 18751574) is 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine is CCc1ccc(Br)c(/N=C(\N)Nc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is ZLPTXQGSYOEJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O/c1-2-10-6-7-13(17)14(8-10)23-15(21)22-11-4-3-5-12(9-11)24-16(18,19)20/h3-9H,2H2,1H3,(H3,21,22,23).
What are the key properties of 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine?
2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 402.21 g/mol, XLogP of 4.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-ethylphenyl)-1-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 18751574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).