2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide

C15H18BrFIN3O — CID 111544430

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)NCc1ccco1.I
InChIInChI=1S/C15H17BrFN3O.HI/c1-2-18-15(20-10-13-4-3-7-21-13)19-9-11-5-6-12(16)8-14(11)17;/h3-8H,2,9-10H2,1H3,(H2,18,19,20);1H
InChIKeyLTNLBERZUCZVIP-UHFFFAOYSA-N
MW482.14 g/mol
LogP4.05
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide

2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111544430) has the molecular formula C15H18BrFIN3O and a molecular weight of 482.14 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111544430
Molecular FormulaC15H18BrFIN3O
Molecular Weight482.14 g/mol
Exact Mass480.97
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Br)cc1F)NCc1ccco1.I
InChIInChI=1S/C15H17BrFN3O.HI/c1-2-18-15(20-10-13-4-3-7-21-13)19-9-11-5-6-12(16)8-14(11)17;/h3-8H,2,9-10H2,1H3,(H2,18,19,20);1H
InChIKeyLTNLBERZUCZVIP-UHFFFAOYSA-N
XLogP4.05
TPSA49.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.14
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938785
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 110938971
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110937651
2-[(4-ethoxy-3-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 111544365
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine
CID 110938972
2-[(4-bromo-2-fluorophenyl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 111977669
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111198071
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110937324
2-[[2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine
CID 110938808

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide (CID 111544430) is 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Br)cc1F)NCc1ccco1.I.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LTNLBERZUCZVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrFN3O.HI/c1-2-18-15(20-10-13-4-3-7-21-13)19-9-11-5-6-12(16)8-14(11)17;/h3-8H,2,9-10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide?
2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 482.14 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111544430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).