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

C13H23F3N4 — CID 111587949

IUPAC2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/C=C/CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N4/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)/b4-3+
InChIKeyAGQLWECBGMCODY-ONEGZZNKSA-N
MW292.35 g/mol
LogP1.75
Rot. Bonds5

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

2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111587949) has the molecular formula C13H23F3N4 and a molecular weight of 292.35 g/mol. Its IUPAC name is 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111587949
Molecular FormulaC13H23F3N4
Molecular Weight292.35 g/mol
Exact Mass292.19
IUPAC Name2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/C=C/CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C13H23F3N4/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)/b4-3+
InChIKeyAGQLWECBGMCODY-ONEGZZNKSA-N
XLogP1.75
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.75
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': '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
CID 109377689
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?
The IUPAC name of 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111587949) is 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/C=C/CCN/C(=N\C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is AGQLWECBGMCODY-ONEGZZNKSA-N. The full InChI is InChI=1S/C13H23F3N4/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)/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?
2-methyl-1-[(E)-pent-3-enyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 292.35 g/mol, XLogP of 1.75, 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 is sourced from PubChem (CID 111587949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).