1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

C13H18F2IN3 — CID 111548586

IUPAC1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C13H17F2N3.HI/c1-3-7-17-13(16-2)18-8-6-10-4-5-11(14)9-12(10)15;/h3-5,9H,1,6-8H2,2H3,(H2,16,17,18);1H
InChIKeyPQHZAZXBDDCGNC-UHFFFAOYSA-N
MW381.21 g/mol
LogP2.48
Rot. Bonds5

About 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide

1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (PubChem CID 111548586) has the molecular formula C13H18F2IN3 and a molecular weight of 381.21 g/mol. Its IUPAC name is 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
PubChem CID111548586
Molecular FormulaC13H18F2IN3
Molecular Weight381.21 g/mol
Exact Mass381.05
IUPAC Name1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCc1ccc(F)cc1F.I
InChIInChI=1S/C13H17F2N3.HI/c1-3-7-17-13(16-2)18-8-6-10-4-5-11(14)9-12(10)15;/h3-5,9H,1,6-8H2,2H3,(H2,16,17,18);1H
InChIKeyPQHZAZXBDDCGNC-UHFFFAOYSA-N
XLogP2.48
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 52.48
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide
CID 110983285
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111786978
1-benzyl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111546324
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111786979
1-[2-(2,4-difluorophenyl)ethyl]-3-[2-(4-methoxyphenoxy)ethyl]-2-methylguanidine;hydroiodide
CID 111787442
N-tert-butyl-2-[[N-[2-(2,4-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111786642
1-butan-2-yl-3-[2-(2,4-difluorophenyl)ethyl]-2-methylguanidine
CID 111545419
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111782064
1-[(4-bromo-2-fluorophenyl)methyl]-2-methyl-3-prop-2-enylguanidine
CID 111548459
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111780840
1-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111578068
1-[2-(2,5-difluorophenyl)ethyl]-2,3-dimethylguanidine;hydroiodide
CID 111573047

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The IUPAC name of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide (CID 111548586) is 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is C=CCN/C(=N\C)NCCc1ccc(F)cc1F.I.
What is the InChIKey of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
The InChIKey is PQHZAZXBDDCGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3.HI/c1-3-7-17-13(16-2)18-8-6-10-4-5-11(14)9-12(10)15;/h3-5,9H,1,6-8H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide?
1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide has a molecular weight of 381.21 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-difluorophenyl)ethyl]-2-methyl-3-prop-2-enylguanidine;hydroiodide is sourced from PubChem (CID 111548586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).