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

C12H21F3N4 — CID 110980591

IUPAC1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC=CC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4/c1-3-6-17-11(16-4-2)18-10-5-7-19(8-10)9-12(13,14)15/h3,10H,1,4-9H2,2H3,(H2,16,17,18)
InChIKeyDXCWSGWBUXBSBW-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.36
Rot. Bonds5

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

1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 110980591) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID110980591
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC Name1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC=CC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H21F3N4/c1-3-6-17-11(16-4-2)18-10-5-7-19(8-10)9-12(13,14)15/h3,10H,1,4-9H2,2H3,(H2,16,17,18)
InChIKeyDXCWSGWBUXBSBW-UHFFFAOYSA-N
XLogP1.36
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.36
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

1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111849184
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915628
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910
1-ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 86781178
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915166
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915983
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915905
N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111915886

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 110980591) is 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C=CC/N=C(\NCC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is DXCWSGWBUXBSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4/c1-3-6-17-11(16-4-2)18-10-5-7-19(8-10)9-12(13,14)15/h3,10H,1,4-9H2,2H3,(H2,16,17,18).
What are the key properties of 1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 278.32 g/mol, XLogP of 1.36, 5 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-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 110980591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).