1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide

C15H29F3IN3 — CID 109469266

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCCC(F)(F)F.I
InChIInChI=1S/C15H28F3N3.HI/c1-3-14(8-7-9-14)12-21-13(19-4-2)20-11-6-5-10-15(16,17)18;/h3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyQDMIHHQPANUGPA-UHFFFAOYSA-N
MW435.32 g/mol
LogP4.47
Rot. Bonds8

About 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide (PubChem CID 109469266) has the molecular formula C15H29F3IN3 and a molecular weight of 435.32 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
PubChem CID109469266
Molecular FormulaC15H29F3IN3
Molecular Weight435.32 g/mol
Exact Mass435.14
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCCC(F)(F)F.I
InChIInChI=1S/C15H28F3N3.HI/c1-3-14(8-7-9-14)12-21-13(19-4-2)20-11-6-5-10-15(16,17)18;/h3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyQDMIHHQPANUGPA-UHFFFAOYSA-N
XLogP4.47
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.32
LogP ≤ 54.47
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-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide (CID 109469266) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide is CCN/C(=N\CC1(CC)CCC1)NCCCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
The InChIKey is QDMIHHQPANUGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3.HI/c1-3-14(8-7-9-14)12-21-13(19-4-2)20-11-6-5-10-15(16,17)18;/h3-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide has a molecular weight of 435.32 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide is sourced from PubChem (CID 109469266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).