1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

C15H24F2IN3 — CID 111000978

IUPAC1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(F)cccc1F)NC(C)C(C)C.I
InChIInChI=1S/C15H23F2N3.HI/c1-10(2)11(3)20-15(18-4)19-9-8-12-13(16)6-5-7-14(12)17;/h5-7,10-11H,8-9H2,1-4H3,(H2,18,19,20);1H
InChIKeyLXFONXVGULYDDT-UHFFFAOYSA-N
MW411.28 g/mol
LogP3.33
Rot. Bonds5

About 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide

1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111000978) has the molecular formula C15H24F2IN3 and a molecular weight of 411.28 g/mol. Its IUPAC name is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111000978
Molecular FormulaC15H24F2IN3
Molecular Weight411.28 g/mol
Exact Mass411.10
IUPAC Name1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1c(F)cccc1F)NC(C)C(C)C.I
InChIInChI=1S/C15H23F2N3.HI/c1-10(2)11(3)20-15(18-4)19-9-8-12-13(16)6-5-7-14(12)17;/h5-7,10-11H,8-9H2,1-4H3,(H2,18,19,20);1H
InChIKeyLXFONXVGULYDDT-UHFFFAOYSA-N
XLogP3.33
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 53.33
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

1-butan-2-yl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110943827
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111002258
1-butyl-3-[2-(2,6-difluorophenyl)ethyl]-2-methylguanidine
CID 111151144
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine
CID 111247231
2-methyl-1-(3-methylbutan-2-yl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111001612
2-[2-(2,6-difluorophenyl)ethyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000980
1-(3-anilinopropyl)-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001106
1-[2-(2,6-difluorophenyl)ethyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180650
tert-butyl N-[2-[[N-[2-(2,6-difluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885554
1-[2-(2,6-difluorophenyl)ethyl]-3-[2-(2-methoxyphenoxy)propyl]-2-methylguanidine
CID 111682884
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111941271
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614160

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111000978) is 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCCc1c(F)cccc1F)NC(C)C(C)C.I.
What is the InChIKey of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is LXFONXVGULYDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3.HI/c1-10(2)11(3)20-15(18-4)19-9-8-12-13(16)6-5-7-14(12)17;/h5-7,10-11H,8-9H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 411.28 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-difluorophenyl)ethyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111000978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).