1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C14H27F3IN3O — CID 110957311

IUPAC1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC1CCCCC1.I
InChIInChI=1S/C14H26F3N3O.HI/c1-2-18-13(20-12-7-4-3-5-8-12)19-9-6-10-21-11-14(15,16)17;/h12H,2-11H2,1H3,(H2,18,19,20);1H
InChIKeyZLDMPRALUSUKPA-UHFFFAOYSA-N
MW437.29 g/mol
LogP3.46
Rot. Bonds7

About 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 110957311) has the molecular formula C14H27F3IN3O and a molecular weight of 437.29 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID110957311
Molecular FormulaC14H27F3IN3O
Molecular Weight437.29 g/mol
Exact Mass437.12
IUPAC Name1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NC1CCCCC1.I
InChIInChI=1S/C14H26F3N3O.HI/c1-2-18-13(20-12-7-4-3-5-8-12)19-9-6-10-21-11-14(15,16)17;/h12H,2-11H2,1H3,(H2,18,19,20);1H
InChIKeyZLDMPRALUSUKPA-UHFFFAOYSA-N
XLogP3.46
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.29
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 110957311) is 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is ZLDMPRALUSUKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N3O.HI/c1-2-18-13(20-12-7-4-3-5-8-12)19-9-6-10-21-11-14(15,16)17;/h12H,2-11H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 437.29 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110957311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).