2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H27F3IN3 — CID 109471198

IUPAC2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CC2CCC1C2)NCCC(F)(F)F.I
InChIInChI=1S/C15H26F3N3.HI/c1-2-19-14(21-8-6-15(16,17)18)20-7-5-13-10-11-3-4-12(13)9-11;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H
InChIKeyFBBCHNSTDZMGCC-UHFFFAOYSA-N
MW433.30 g/mol
LogP3.94
Rot. Bonds6

About 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109471198) has the molecular formula C15H27F3IN3 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109471198
Molecular FormulaC15H27F3IN3
Molecular Weight433.30 g/mol
Exact Mass433.12
IUPAC Name2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCC1CC2CCC1C2)NCCC(F)(F)F.I
InChIInChI=1S/C15H26F3N3.HI/c1-2-19-14(21-8-6-15(16,17)18)20-7-5-13-10-11-3-4-12(13)9-11;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H
InChIKeyFBBCHNSTDZMGCC-UHFFFAOYSA-N
XLogP3.94
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 53.94
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 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109471198) is 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCC1CC2CCC1C2)NCCC(F)(F)F.I.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is FBBCHNSTDZMGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3.HI/c1-2-19-14(21-8-6-15(16,17)18)20-7-5-13-10-11-3-4-12(13)9-11;/h11-13H,2-10H2,1H3,(H2,19,20,21);1H.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 433.30 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 2-[2-(2-bicyclo[2.2.1]heptanyl)ethyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109471198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).