1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C11H22F3IN4 — CID 110912181

IUPAC1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4.HI/c1-2-4-16-10(15)17-6-9-3-5-18(7-9)8-11(12,13)14;/h9H,2-8H2,1H3,(H3,15,16,17);1H
InChIKeyTYOJYJZQXLYXPB-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.80
Rot. Bonds5

About 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 110912181) has the molecular formula C11H22F3IN4 and a molecular weight of 394.22 g/mol. Its IUPAC name is 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID110912181
Molecular FormulaC11H22F3IN4
Molecular Weight394.22 g/mol
Exact Mass394.08
IUPAC Name1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCCN/C(N)=N/CC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H21F3N4.HI/c1-2-4-16-10(15)17-6-9-3-5-18(7-9)8-11(12,13)14;/h9H,2-8H2,1H3,(H3,15,16,17);1H
InChIKeyTYOJYJZQXLYXPB-UHFFFAOYSA-N
XLogP1.80
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-(3-methylbutyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065403
1-butan-2-yl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 51132120
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065423
1-cyclohexyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912489
1-hexyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081768
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111081760
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 60855135
1-(3,5-dimethylphenyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111065411
1-octyl-2-[(1-propylpyrrolidin-3-yl)methyl]guanidine
CID 111081761
2-(2-methylpropyl)-1-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 110912183
2-[(1-ethylpyrrolidin-3-yl)methyl]-1-(3-methylbutyl)guanidine
CID 111065504
2-[4-[[[amino(propylamino)methylidene]amino]methyl]piperidin-1-yl]-N-tert-butylacetamide;hydroiodide
CID 111859814

Frequently Asked Questions

What is the IUPAC name of 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 110912181) is 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCCN/C(N)=N/CC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is TYOJYJZQXLYXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4.HI/c1-2-4-16-10(15)17-6-9-3-5-18(7-9)8-11(12,13)14;/h9H,2-8H2,1H3,(H3,15,16,17);1H.
What are the key properties of 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 394.22 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110912181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).