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

C14H29F3IN3 — CID 109471906

IUPAC2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C14H28F3N3.HI/c1-5-18-12(20-11-9-14(15,16)17)19-10-7-6-8-13(2,3)4;/h5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyJLTJTWYPSKAQLM-UHFFFAOYSA-N
MW423.31 g/mol
LogP4.33
Rot. Bonds7

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

2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471906) has the molecular formula C14H29F3IN3 and a molecular weight of 423.31 g/mol. Its IUPAC name is 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471906
Molecular FormulaC14H29F3IN3
Molecular Weight423.31 g/mol
Exact Mass423.14
IUPAC Name2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCCCC(C)(C)C)NCCC(F)(F)F.I
InChIInChI=1S/C14H28F3N3.HI/c1-5-18-12(20-11-9-14(15,16)17)19-10-7-6-8-13(2,3)4;/h5-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyJLTJTWYPSKAQLM-UHFFFAOYSA-N
XLogP4.33
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 54.33
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 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471906) is 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCCC(C)(C)C)NCCC(F)(F)F.I.
What is the InChIKey of 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JLTJTWYPSKAQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3.HI/c1-5-18-12(20-11-9-14(15,16)17)19-10-7-6-8-13(2,3)4;/h5-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 423.31 g/mol, XLogP of 4.33, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-dimethylhexyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).