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

C13H24F3IN4 — CID 111587948

IUPAC2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C13H23F3N4.HI/c1-3-4-5-7-18-12(17-2)19-11-6-8-20(9-11)10-13(14,15)16;/h3-4,11H,5-10H2,1-2H3,(H2,17,18,19);1H/b4-3+;
InChIKeySQRSIWALWFGKHS-BJILWQEISA-N
MW420.26 g/mol
LogP2.37
Rot. Bonds5

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

2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111587948) has the molecular formula C13H24F3IN4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111587948
Molecular FormulaC13H24F3IN4
Molecular Weight420.26 g/mol
Exact Mass420.10
IUPAC Name2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESC/C=C/CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C13H23F3N4.HI/c1-3-4-5-7-18-12(17-2)19-11-6-8-20(9-11)10-13(14,15)16;/h3-4,11H,5-10H2,1-2H3,(H2,17,18,19);1H/b4-3+;
InChIKeySQRSIWALWFGKHS-BJILWQEISA-N
XLogP2.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.37
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 71879086
2-Methyl-1-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 71879087
N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376078
N'-methyl-N-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376079
N-ethyl-N'-[(E)-pent-3-enyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377688
2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109482924
2-Ethyl-1-hept-6-enyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109482925
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109484052
1-Hept-6-enyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109484053
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109495910
2-Ethyl-1-methyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 109495911
1,2-Dimethyl-1-pent-4-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109498431

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111587948) is 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is C/C=C/CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is SQRSIWALWFGKHS-BJILWQEISA-N. The full InChI is InChI=1S/C13H23F3N4.HI/c1-3-4-5-7-18-12(17-2)19-11-6-8-20(9-11)10-13(14,15)16;/h3-4,11H,5-10H2,1-2H3,(H2,17,18,19);1H/b4-3+;.
What are the key properties of 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 420.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111587948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).