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

C15H27F3N4 — CID 75462596

IUPAC1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCC
InChIInChI=1S/C15H27F3N4/c1-3-5-8-20-14(19-7-4-2)21-10-13-6-9-22(11-13)12-15(16,17)18/h4,13H,2-3,5-12H2,1H3,(H2,19,20,21)
InChIKeyNKTQAGABVQPAQG-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.39
Rot. Bonds8

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

1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 75462596) has the molecular formula C15H27F3N4 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID75462596
Molecular FormulaC15H27F3N4
Molecular Weight320.40 g/mol
Exact Mass320.22
IUPAC Name1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESC=CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCC
InChIInChI=1S/C15H27F3N4/c1-3-5-8-20-14(19-7-4-2)21-10-13-6-9-22(11-13)12-15(16,17)18/h4,13H,2-3,5-12H2,1H3,(H2,19,20,21)
InChIKeyNKTQAGABVQPAQG-UHFFFAOYSA-N
XLogP2.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
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': '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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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 75462596) is 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is C=CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCC.
What is the InChIKey of 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is NKTQAGABVQPAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4/c1-3-5-8-20-14(19-7-4-2)21-10-13-6-9-22(11-13)12-15(16,17)18/h4,13H,2-3,5-12H2,1H3,(H2,19,20,21).
What are the key properties of 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 320.40 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-prop-2-enyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 75462596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).