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

C9H12BrFIN3 — CID 110917301

IUPAC2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFN3.HI/c10-7-5-6(1-2-8(7)11)3-4-14-9(12)13;/h1-2,5H,3-4H2,(H4,12,13,14);1H
InChIKeyGNMLFEGPDLIGSU-UHFFFAOYSA-N
MW388.02 g/mol
LogP2.02
Rot. Bonds3

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

2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 110917301) has the molecular formula C9H12BrFIN3 and a molecular weight of 388.02 g/mol. Its IUPAC name is 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID110917301
Molecular FormulaC9H12BrFIN3
Molecular Weight388.02 g/mol
Exact Mass386.92
IUPAC Name2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide
SMILESI.NC(N)=NCCc1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFN3.HI/c10-7-5-6(1-2-8(7)11)3-4-14-9(12)13;/h1-2,5H,3-4H2,(H4,12,13,14);1H
InChIKeyGNMLFEGPDLIGSU-UHFFFAOYSA-N
XLogP2.02
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.02
LogP ≤ 52.02
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-[2-(3-bromo-4-fluorophenyl)ethyl]-1,1-diethylguanidine;hydroiodide
CID 111076008
N'-[2-(3-bromo-4-fluorophenyl)ethyl]piperidine-1-carboximidamide;hydroiodide
CID 111076048
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110926291
2-[2-(4-fluorophenyl)ethyl]guanidine
CID 7176009
3-(3-bromo-4-fluorophenyl)propane-1-thiol
CID 146910574
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679
2-bromo-1-fluoro-4-pentylbenzene
CID 155293840
2-[2-(3-bromo-4-fluorophenyl)ethyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235936
2-bromo-1-fluoro-4-undecylbenzene
CID 10958447
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanamine
CID 107692866
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide (CID 110917301) is 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide is I.NC(N)=NCCc1ccc(F)c(Br)c1.
What is the InChIKey of 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is GNMLFEGPDLIGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3.HI/c10-7-5-6(1-2-8(7)11)3-4-14-9(12)13;/h1-2,5H,3-4H2,(H4,12,13,14);1H.
What are the key properties of 2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide?
2-[2-(3-bromo-4-fluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 388.02 g/mol, XLogP of 2.02, 3 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]guanidine;hydroiodide is sourced from PubChem (CID 110917301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).