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

C13H20BrFIN3 — CID 111076008

IUPAC2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1ccc(F)c(Br)c1.I
InChIInChI=1S/C13H19BrFN3.HI/c1-3-18(4-2)13(16)17-8-7-10-5-6-12(15)11(14)9-10;/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17);1H
InChIKeyXDJJNNVWJLTAAS-UHFFFAOYSA-N
MW444.13 g/mol
LogP3.41
Rot. Bonds5

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

2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide (PubChem CID 111076008) has the molecular formula C13H20BrFIN3 and a molecular weight of 444.13 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
PubChem CID111076008
Molecular FormulaC13H20BrFIN3
Molecular Weight444.13 g/mol
Exact Mass442.99
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
SMILESCCN(CC)/C(N)=N/CCc1ccc(F)c(Br)c1.I
InChIInChI=1S/C13H19BrFN3.HI/c1-3-18(4-2)13(16)17-8-7-10-5-6-12(15)11(14)9-10;/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17);1H
InChIKeyXDJJNNVWJLTAAS-UHFFFAOYSA-N
XLogP3.41
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.13
LogP ≤ 53.41
H-Bond Donors ≤ 51
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'}

Analyze 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 110917301
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110926291
1,1-diethyl-2-(2-phenylethyl)guanidine
CID 100672996
N'-[2-(3-bromo-4-fluorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111076048
2-[3-(4-bromo-2-fluorophenyl)propyl]-1,1-diethylguanidine
CID 111814596
2-[2-(5-bromothiophen-2-yl)ethyl]-1,1-diethylguanidine
CID 111039489
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
1,1-diethyl-2-[2-[3-(3-phenylpropoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111807463
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
2-[2-(5-chloro-1H-indol-3-yl)ethyl]-1,1-diethylguanidine
CID 111800596
2-[2-[2-(difluoromethoxy)phenyl]ethyl]-1,1-diethylguanidine;hydroiodide
CID 110062384

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide (CID 111076008) is 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide is CCN(CC)/C(N)=N/CCc1ccc(F)c(Br)c1.I.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
The InChIKey is XDJJNNVWJLTAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3.HI/c1-3-18(4-2)13(16)17-8-7-10-5-6-12(15)11(14)9-10;/h5-6,9H,3-4,7-8H2,1-2H3,(H2,16,17);1H.
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide?
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide has a molecular weight of 444.13 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide is sourced from PubChem (CID 111076008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).