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

C11H20F3IN4 — CID 71879086

IUPAC2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H19F3N4.HI/c1-3-5-16-10(15-2)17-9-4-6-18(7-9)8-11(12,13)14;/h3,9H,1,4-8H2,2H3,(H2,15,16,17);1H
InChIKeyCCSMKMBBHJKNEU-UHFFFAOYSA-N
MW392.21 g/mol
LogP1.59
Rot. Bonds4

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

2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 71879086) has the molecular formula C11H20F3IN4 and a molecular weight of 392.21 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID71879086
Molecular FormulaC11H20F3IN4
Molecular Weight392.21 g/mol
Exact Mass392.07
IUPAC Name2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C11H19F3N4.HI/c1-3-5-16-10(15-2)17-9-4-6-18(7-9)8-11(12,13)14;/h3,9H,1,4-8H2,2H3,(H2,15,16,17);1H
InChIKeyCCSMKMBBHJKNEU-UHFFFAOYSA-N
XLogP1.59
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 51.59
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 71879086) is 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C=CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is CCSMKMBBHJKNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4.HI/c1-3-5-16-10(15-2)17-9-4-6-18(7-9)8-11(12,13)14;/h3,9H,1,4-8H2,2H3,(H2,15,16,17);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 392.21 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 71879086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).