2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

C13H18BrFIN3 — CID 111076970

IUPAC2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(F)cc(Br)c1)NCC1CCC1
InChIInChI=1S/C13H17BrFN3.HI/c14-11-4-10(5-12(15)6-11)8-18-13(16)17-7-9-2-1-3-9;/h4-6,9H,1-3,7-8H2,(H3,16,17,18);1H
InChIKeyJXJJRBPEMURRCB-UHFFFAOYSA-N
MW442.11 g/mol
LogP3.41
Rot. Bonds4

About 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide

2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (PubChem CID 111076970) has the molecular formula C13H18BrFIN3 and a molecular weight of 442.11 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
PubChem CID111076970
Molecular FormulaC13H18BrFIN3
Molecular Weight442.11 g/mol
Exact Mass440.97
IUPAC Name2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1cc(F)cc(Br)c1)NCC1CCC1
InChIInChI=1S/C13H17BrFN3.HI/c14-11-4-10(5-12(15)6-11)8-18-13(16)17-7-9-2-1-3-9;/h4-6,9H,1-3,7-8H2,(H3,16,17,18);1H
InChIKeyJXJJRBPEMURRCB-UHFFFAOYSA-N
XLogP3.41
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.11
LogP ≤ 53.41
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromo-3-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide
CID 111086716
1-(cyclobutylmethyl)-2-[(4-fluorophenyl)methyl]guanidine
CID 111025727
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine;hydroiodide
CID 111076974
2-[(3-bromo-5-fluorophenyl)methyl]-1-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111076975
1-(cyclobutylmethyl)-2-(naphthalen-2-ylmethyl)guanidine;hydroiodide
CID 111051695
1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-(cyclobutylmethyl)-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111036389
1-(cyclobutylmethyl)-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]guanidine;hydroiodide
CID 119121390
1-(cyclobutylmethyl)-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111052075
1-(cyclobutylmethyl)-2-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine;hydroiodide
CID 111089846
1-(cyclobutylmethyl)-2-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]guanidine
CID 111816816
1-(cyclobutylmethyl)-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine
CID 111039023

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide (CID 111076970) is 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide is I.N/C(=N\Cc1cc(F)cc(Br)c1)NCC1CCC1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
The InChIKey is JXJJRBPEMURRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3.HI/c14-11-4-10(5-12(15)6-11)8-18-13(16)17-7-9-2-1-3-9;/h4-6,9H,1-3,7-8H2,(H3,16,17,18);1H.
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide?
2-[(3-bromo-5-fluorophenyl)methyl]-1-(cyclobutylmethyl)guanidine;hydroiodide has a molecular weight of 442.11 g/mol, XLogP of 3.41, 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-(cyclobutylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111076970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).