2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine

C16H17BrFN3 — CID 111076957

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrFN3/c1-2-11-3-5-15(6-4-11)21-16(19)20-10-12-7-13(17)9-14(18)8-12/h3-9H,2,10H2,1H3,(H3,19,20,21)
InChIKeyHGWBVBSPHTUOLD-UHFFFAOYSA-N
MW350.24 g/mol
LogP4.08
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine

2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine (PubChem CID 111076957) has the molecular formula C16H17BrFN3 and a molecular weight of 350.24 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine
PubChem CID111076957
Molecular FormulaC16H17BrFN3
Molecular Weight350.24 g/mol
Exact Mass349.06
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine
SMILESCCc1ccc(N/C(N)=N/Cc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C16H17BrFN3/c1-2-11-3-5-15(6-4-11)21-16(19)20-10-12-7-13(17)9-14(18)8-12/h3-9H,2,10H2,1H3,(H3,19,20,21)
InChIKeyHGWBVBSPHTUOLD-UHFFFAOYSA-N
XLogP4.08
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.24
LogP ≤ 54.08
H-Bond Donors ≤ 52
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

2-[2-(3,5-difluorophenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111090301
1-(4-ethylphenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111085688
2-[(5-bromo-2-methoxyphenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111092792
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
2-[(4-bromophenyl)methyl]-1-(3-ethylphenyl)guanidine;hydroiodide
CID 111800437
1-(4-ethylphenyl)-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111035326
2-[(4-cyanophenyl)methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111052316
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111058064
2-[(4-bromophenyl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111753557
2-[(4-bromo-3-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111086703
1-(4-ethylphenyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111058063
2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-1-(4-ethylphenyl)guanidine;hydroiodide
CID 111816765

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine (CID 111076957) is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine is CCc1ccc(N/C(N)=N/Cc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine?
The InChIKey is HGWBVBSPHTUOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFN3/c1-2-11-3-5-15(6-4-11)21-16(19)20-10-12-7-13(17)9-14(18)8-12/h3-9H,2,10H2,1H3,(H3,19,20,21).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine?
2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine has a molecular weight of 350.24 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine is sourced from PubChem (CID 111076957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).