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

C10H21F3IN3O — CID 111225610

IUPAC2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCOCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/c1-3-5-15-9(14-2)16-6-4-7-17-8-10(11,12)13;/h3-8H2,1-2H3,(H2,14,15,16);1H
InChIKeyKWRCRGMBYMQCJU-UHFFFAOYSA-N
MW383.20 g/mol
LogP2.15
Rot. Bonds7

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

2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111225610) has the molecular formula C10H21F3IN3O and a molecular weight of 383.20 g/mol. Its IUPAC name is 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111225610
Molecular FormulaC10H21F3IN3O
Molecular Weight383.20 g/mol
Exact Mass383.07
IUPAC Name2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCCN/C(=N\C)NCCCOCC(F)(F)F.I
InChIInChI=1S/C10H20F3N3O.HI/c1-3-5-15-9(14-2)16-6-4-7-17-8-10(11,12)13;/h3-8H2,1-2H3,(H2,14,15,16);1H
InChIKeyKWRCRGMBYMQCJU-UHFFFAOYSA-N
XLogP2.15
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 52.15
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

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
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-(3-Cyclopentyloxypropyl)-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471231
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
2-[4-(Dimethylamino)-2-ethoxybutyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471571

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111225610) is 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCCN/C(=N\C)NCCCOCC(F)(F)F.I.
What is the InChIKey of 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is KWRCRGMBYMQCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F3N3O.HI/c1-3-5-15-9(14-2)16-6-4-7-17-8-10(11,12)13;/h3-8H2,1-2H3,(H2,14,15,16);1H.
What are the key properties of 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 383.20 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-propyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111225610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).