1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H25F3IN3 — CID 109473760

IUPAC1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCC(F)(F)F)CCCC1.I
InChIInChI=1S/C13H24F3N3.HI/c1-3-12(6-4-5-7-12)10-19-11(17-2)18-9-8-13(14,15)16;/h3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyZRIWIOYYYBSZGY-UHFFFAOYSA-N
MW407.26 g/mol
LogP3.69
Rot. Bonds5

About 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473760) has the molecular formula C13H25F3IN3 and a molecular weight of 407.26 g/mol. Its IUPAC name is 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473760
Molecular FormulaC13H25F3IN3
Molecular Weight407.26 g/mol
Exact Mass407.10
IUPAC Name1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCC1(CN/C(=N/C)NCCC(F)(F)F)CCCC1.I
InChIInChI=1S/C13H24F3N3.HI/c1-3-12(6-4-5-7-12)10-19-11(17-2)18-9-8-13(14,15)16;/h3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyZRIWIOYYYBSZGY-UHFFFAOYSA-N
XLogP3.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.26
LogP ≤ 53.69
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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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473760) is 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCC1(CN/C(=N/C)NCCC(F)(F)F)CCCC1.I.
What is the InChIKey of 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ZRIWIOYYYBSZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3.HI/c1-3-12(6-4-5-7-12)10-19-11(17-2)18-9-8-13(14,15)16;/h3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 407.26 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclopentyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).