1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

C13H20BrFIN3 — CID 111077808

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCc1cc(Br)ccc1F.I
InChIInChI=1S/C13H19BrFN3.HI/c1-9(2)8-18-13(16)17-6-5-10-7-11(14)3-4-12(10)15;/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18);1H
InChIKeySVUZVRCEUYRTOV-UHFFFAOYSA-N
MW444.13 g/mol
LogP3.31
Rot. Bonds5

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111077808) has the molecular formula C13H20BrFIN3 and a molecular weight of 444.13 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111077808
Molecular FormulaC13H20BrFIN3
Molecular Weight444.13 g/mol
Exact Mass442.99
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)C/N=C(\N)NCCc1cc(Br)ccc1F.I
InChIInChI=1S/C13H19BrFN3.HI/c1-9(2)8-18-13(16)17-6-5-10-7-11(14)3-4-12(10)15;/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18);1H
InChIKeySVUZVRCEUYRTOV-UHFFFAOYSA-N
XLogP3.31
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.13
LogP ≤ 53.31
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

3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119745625
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-[(1-ethylpyrrolidin-2-yl)methyl]guanidine
CID 111077839
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
1-[2-(2,5-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111573049
1-[3-(4-chlorophenyl)propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111094459
ethyl N-[2-(5-bromo-2-fluorophenyl)ethyl]carbamate
CID 110792453
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-butyl-2-methylguanidine;hydroiodide
CID 111152277
1-[2-(2-methoxyphenyl)ethyl]-2-(2-methylpropyl)guanidine
CID 103646263
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474595
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-phenylpropanamide
CID 119745605
3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189514
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983285

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide (CID 111077808) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is CC(C)C/N=C(\N)NCCc1cc(Br)ccc1F.I.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is SVUZVRCEUYRTOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFN3.HI/c1-9(2)8-18-13(16)17-6-5-10-7-11(14)3-4-12(10)15;/h3-4,7,9H,5-6,8H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 444.13 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111077808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).