3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide

C14H23F3N4 — CID 111997851

IUPAC3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C14H23F3N4/c1-2-18-13(19-7-6-14(15,16)17)21-10-5-12(11-21)20-8-3-4-9-20/h3-4,12H,2,5-11H2,1H3,(H,18,19)
InChIKeyMYLXZFUVMARANF-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.85
Rot. Bonds4

About 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide

3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide (PubChem CID 111997851) has the molecular formula C14H23F3N4 and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
PubChem CID111997851
Molecular FormulaC14H23F3N4
Molecular Weight304.36 g/mol
Exact Mass304.19
IUPAC Name3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(N2CC=CC2)C1
InChIInChI=1S/C14H23F3N4/c1-2-18-13(19-7-6-14(15,16)17)21-10-5-12(11-21)20-8-3-4-9-20/h3-4,12H,2,5-11H2,1H3,(H,18,19)
InChIKeyMYLXZFUVMARANF-UHFFFAOYSA-N
XLogP1.85
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.85
H-Bond Donors ≤ 51
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

2-(2-Methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 75533014
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
2-(2-Methylpropyl)-1-prop-2-enyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 71931268
1-Butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 75462596
2-(2-Methylprop-2-enyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 75533013
2-(2-methylprop-2-enyl)-1-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 95761549
2-(2-methylprop-2-enyl)-1-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 95761550
1-butyl-3-prop-2-enyl-2-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014335
1-butyl-3-prop-2-enyl-2-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 96014336
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
CID 109484053

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide (CID 111997851) is 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCC(F)(F)F)N1CCC(N2CC=CC2)C1.
What is the InChIKey of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide?
The InChIKey is MYLXZFUVMARANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4/c1-2-18-13(19-7-6-14(15,16)17)21-10-5-12(11-21)20-8-3-4-9-20/h3-4,12H,2,5-11H2,1H3,(H,18,19).
What are the key properties of 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide?
3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide has a molecular weight of 304.36 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dihydropyrrol-1-yl)-N-ethyl-N'-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111997851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).