1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C12H20F3IN4 — CID 111849184

IUPAC1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC#CC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H19F3N4.HI/c1-3-6-17-11(16-4-2)18-10-5-7-19(8-10)9-12(13,14)15;/h1,10H,4-9H2,2H3,(H2,16,17,18);1H
InChIKeyFWQOKOJOBZPPJW-UHFFFAOYSA-N
MW404.22 g/mol
LogP1.43
Rot. Bonds4

About 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111849184) has the molecular formula C12H20F3IN4 and a molecular weight of 404.22 g/mol. Its IUPAC name is 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111849184
Molecular FormulaC12H20F3IN4
Molecular Weight404.22 g/mol
Exact Mass404.07
IUPAC Name1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC#CC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C12H19F3N4.HI/c1-3-6-17-11(16-4-2)18-10-5-7-19(8-10)9-12(13,14)15;/h1,10H,4-9H2,2H3,(H2,16,17,18);1H
InChIKeyFWQOKOJOBZPPJW-UHFFFAOYSA-N
XLogP1.43
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.22
LogP ≤ 51.43
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915628
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110980591
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915166
N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111915886
1-ethyl-2-[2-(oxolan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111875612
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
CID 111914806
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915171

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111849184) is 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C#CC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is FWQOKOJOBZPPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4.HI/c1-3-6-17-11(16-4-2)18-10-5-7-19(8-10)9-12(13,14)15;/h1,10H,4-9H2,2H3,(H2,16,17,18);1H.
What are the key properties of 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 404.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111849184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).