1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H27F3IN3 — CID 109471360

IUPAC1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C13H26F3N3.HI/c1-12(2,3)7-5-6-9-18-11(17-4)19-10-8-13(14,15)16;/h5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyQIFYSDUZXGCSIX-UHFFFAOYSA-N
MW409.28 g/mol
LogP3.94
Rot. Bonds6

About 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471360) has the molecular formula C13H27F3IN3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471360
Molecular FormulaC13H27F3IN3
Molecular Weight409.28 g/mol
Exact Mass409.12
IUPAC Name1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCCC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C13H26F3N3.HI/c1-12(2,3)7-5-6-9-18-11(17-4)19-10-8-13(14,15)16;/h5-10H2,1-4H3,(H2,17,18,19);1H
InChIKeyQIFYSDUZXGCSIX-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471360) is 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCCCC(C)(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is QIFYSDUZXGCSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N3.HI/c1-12(2,3)7-5-6-9-18-11(17-4)19-10-8-13(14,15)16;/h5-10H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 409.28 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethylhexyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).