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

C9H19F3IN3O — CID 111057669

IUPAC2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCC/N=C(\N)NCCCOCC(F)(F)F.I
InChIInChI=1S/C9H18F3N3O.HI/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12;/h2-7H2,1H3,(H3,13,14,15);1H
InChIKeyFRZNVFLDSVQXPX-UHFFFAOYSA-N
MW369.17 g/mol
LogP1.89
Rot. Bonds7

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

2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111057669) has the molecular formula C9H19F3IN3O and a molecular weight of 369.17 g/mol. Its IUPAC name is 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111057669
Molecular FormulaC9H19F3IN3O
Molecular Weight369.17 g/mol
Exact Mass369.05
IUPAC Name2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCC/N=C(\N)NCCCOCC(F)(F)F.I
InChIInChI=1S/C9H18F3N3O.HI/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12;/h2-7H2,1H3,(H3,13,14,15);1H
InChIKeyFRZNVFLDSVQXPX-UHFFFAOYSA-N
XLogP1.89
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 51.89
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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Related Compounds

1-Propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63362587
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 75532857
1-Butyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 75532858
2-[2-(2,2-Difluoroethoxy)ethyl]-1-propan-2-ylguanidine
CID 103090736
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471114
2-Methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471115
1-(3-Cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471230
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471414
1-(2-Butoxyethyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471415
2-[4-(Dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471570

Frequently Asked Questions

What is the IUPAC name of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111057669) is 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCC/N=C(\N)NCCCOCC(F)(F)F.I.
What is the InChIKey of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is FRZNVFLDSVQXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N3O.HI/c1-2-4-14-8(13)15-5-3-6-16-7-9(10,11)12;/h2-7H2,1H3,(H3,13,14,15);1H.
What are the key properties of 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 369.17 g/mol, XLogP of 1.89, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111057669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).