1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C15H27F3N4 — CID 136925096

IUPAC1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC=CCN/C(=N/CCC1CCN(CC(F)(F)F)CC1)NCC
InChIInChI=1S/C15H27F3N4/c1-3-8-20-14(19-4-2)21-9-5-13-6-10-22(11-7-13)12-15(16,17)18/h3,13H,1,4-12H2,2H3,(H2,19,20,21)
InChIKeyPLYFIUBYSRQASR-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.39
Rot. Bonds7

About 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 136925096) has the molecular formula C15H27F3N4 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID136925096
Molecular FormulaC15H27F3N4
Molecular Weight320.40 g/mol
Exact Mass320.22
IUPAC Name1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESC=CCN/C(=N/CCC1CCN(CC(F)(F)F)CC1)NCC
InChIInChI=1S/C15H27F3N4/c1-3-8-20-14(19-4-2)21-9-5-13-6-10-22(11-7-13)12-15(16,17)18/h3,13H,1,4-12H2,2H3,(H2,19,20,21)
InChIKeyPLYFIUBYSRQASR-UHFFFAOYSA-N
XLogP2.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.39
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816799
(3R)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816800
1-Ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471716
1-Ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471717
2-Methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472263
1-Ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109472265
2-Methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472301
2-Methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472310
2-Methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472311
2-Methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472606
2-Methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472607
1-Ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472636

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 136925096) is 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is C=CCN/C(=N/CCC1CCN(CC(F)(F)F)CC1)NCC.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is PLYFIUBYSRQASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4/c1-3-8-20-14(19-4-2)21-9-5-13-6-10-22(11-7-13)12-15(16,17)18/h3,13H,1,4-12H2,2H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 320.40 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 136925096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).