1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C14H27F3N4 — CID 111158545

IUPAC1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCCCN(C)/C(=N\CC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H27F3N4/c1-4-6-8-20(3)13(18-5-2)19-12-7-9-21(10-12)11-14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyFCOUQWVTZCVKCL-UHFFFAOYSA-N
MW308.39 g/mol
LogP2.32
Rot. Bonds6

About 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111158545) has the molecular formula C14H27F3N4 and a molecular weight of 308.39 g/mol. Its IUPAC name is 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111158545
Molecular FormulaC14H27F3N4
Molecular Weight308.39 g/mol
Exact Mass308.22
IUPAC Name1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCCCN(C)/C(=N\CC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H27F3N4/c1-4-6-8-20(3)13(18-5-2)19-12-7-9-21(10-12)11-14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19)
InChIKeyFCOUQWVTZCVKCL-UHFFFAOYSA-N
XLogP2.32
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 52.32
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'}

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Related Compounds

1-butyl-1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111158542
2-ethyl-1-methyl-1-[(4-methylsulfanylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111299254
1-butyl-3-ethyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111160430
2-ethyl-1-(5-methylhexan-2-yl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111204010
1-hexyl-2-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111160937
2-ethyl-1-(2-propylcyclopropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111713655
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2,3-dihydroindole-1-carboximidamide
CID 110983800
N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376420
1-butyl-2-ethyl-1-methyl-3-(2-methylcyclopropyl)guanidine
CID 111158817
1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111289505
2-methyl-N-[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]propanamide
CID 166529361
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915905

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111158545) is 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCCCN(C)/C(=N\CC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is FCOUQWVTZCVKCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4/c1-4-6-8-20(3)13(18-5-2)19-12-7-9-21(10-12)11-14(15,16)17/h12H,4-11H2,1-3H3,(H,18,19).
What are the key properties of 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 308.39 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-ethyl-1-methyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111158545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).