2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide

C15H16BrFIN3 — CID 110926291

IUPAC2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc(F)c(Br)c1)Nc1ccccc1
InChIInChI=1S/C15H15BrFN3.HI/c16-13-10-11(6-7-14(13)17)8-9-19-15(18)20-12-4-2-1-3-5-12;/h1-7,10H,8-9H2,(H3,18,19,20);1H
InChIKeyDQKXLTFZRVMDAU-UHFFFAOYSA-N
MW464.12 g/mol
LogP4.18
Rot. Bonds4

About 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide

2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide (PubChem CID 110926291) has the molecular formula C15H16BrFIN3 and a molecular weight of 464.12 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
PubChem CID110926291
Molecular FormulaC15H16BrFIN3
Molecular Weight464.12 g/mol
Exact Mass462.96
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
SMILESI.N/C(=N\CCc1ccc(F)c(Br)c1)Nc1ccccc1
InChIInChI=1S/C15H15BrFN3.HI/c16-13-10-11(6-7-14(13)17)8-9-19-15(18)20-12-4-2-1-3-5-12;/h1-7,10H,8-9H2,(H3,18,19,20);1H
InChIKeyDQKXLTFZRVMDAU-UHFFFAOYSA-N
XLogP4.18
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.12
LogP ≤ 54.18
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

1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110017725
2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 110917301
2-(2-naphthalen-2-ylethyl)-1-phenylguanidine
CID 110926253
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111076008
2-[2-(3-methoxy-4-methylphenyl)ethyl]-1-phenylguanidine
CID 111459304
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine
CID 110913854
1-phenyl-2-(2-thiophen-3-ylethyl)guanidine
CID 55063925
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 111439321
2-[(5-bromo-2-fluorophenyl)methyl]-1-phenylguanidine
CID 62370051
N'-[2-(3-bromo-4-fluorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111076048

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide (CID 110926291) is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide is I.N/C(=N\CCc1ccc(F)c(Br)c1)Nc1ccccc1.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide?
The InChIKey is DQKXLTFZRVMDAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3.HI/c16-13-10-11(6-7-14(13)17)8-9-19-15(18)20-12-4-2-1-3-5-12;/h1-7,10H,8-9H2,(H3,18,19,20);1H.
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide?
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide has a molecular weight of 464.12 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide is sourced from PubChem (CID 110926291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).