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

C15H27F3IN3 — CID 109473690

IUPAC1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CC1C1CCCCC1.I
InChIInChI=1S/C15H26F3N3.HI/c1-2-19-14(20-9-8-15(16,17)18)21-13-10-12(13)11-6-4-3-5-7-11;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H
InChIKeyRNFWQGWALROLOQ-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.08
Rot. Bonds5

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

1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473690) has the molecular formula C15H27F3IN3 and a molecular weight of 433.30 g/mol. Its IUPAC name is 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473690
Molecular FormulaC15H27F3IN3
Molecular Weight433.30 g/mol
Exact Mass433.12
IUPAC Name1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC(F)(F)F)NC1CC1C1CCCCC1.I
InChIInChI=1S/C15H26F3N3.HI/c1-2-19-14(20-9-8-15(16,17)18)21-13-10-12(13)11-6-4-3-5-7-11;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H
InChIKeyRNFWQGWALROLOQ-UHFFFAOYSA-N
XLogP4.08
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.08
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-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473690) is 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC(F)(F)F)NC1CC1C1CCCCC1.I.
What is the InChIKey of 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is RNFWQGWALROLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3.HI/c1-2-19-14(20-9-8-15(16,17)18)21-13-10-12(13)11-6-4-3-5-7-11;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 433.30 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyclohexylcyclopropyl)-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).