1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C12H23F3IN3O — CID 110990194

IUPAC1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C12H22F3N3O.HI/c1-16-11(18-10-5-2-3-6-10)17-7-4-8-19-9-12(13,14)15;/h10H,2-9H2,1H3,(H2,16,17,18);1H
InChIKeyPUWOGUVDFJJOLF-UHFFFAOYSA-N
MW409.23 g/mol
LogP2.68
Rot. Bonds6

About 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 110990194) has the molecular formula C12H23F3IN3O and a molecular weight of 409.23 g/mol. Its IUPAC name is 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID110990194
Molecular FormulaC12H23F3IN3O
Molecular Weight409.23 g/mol
Exact Mass409.08
IUPAC Name1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NC1CCCC1.I
InChIInChI=1S/C12H22F3N3O.HI/c1-16-11(18-10-5-2-3-6-10)17-7-4-8-19-9-12(13,14)15;/h10H,2-9H2,1H3,(H2,16,17,18);1H
InChIKeyPUWOGUVDFJJOLF-UHFFFAOYSA-N
XLogP2.68
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.23
LogP ≤ 52.68
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-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 110990194) is 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)NC1CCCC1.I.
What is the InChIKey of 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is PUWOGUVDFJJOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3O.HI/c1-16-11(18-10-5-2-3-6-10)17-7-4-8-19-9-12(13,14)15;/h10H,2-9H2,1H3,(H2,16,17,18);1H.
What are the key properties of 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 409.23 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110990194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).