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

C12H21F3N4 — CID 110030225

IUPAC1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCN(/C(N)=N/CC1CCN(CC(F)(F)F)C1)C1CC1
InChIInChI=1S/C12H21F3N4/c1-18(10-2-3-10)11(16)17-6-9-4-5-19(7-9)8-12(13,14)15/h9-10H,2-8H2,1H3,(H2,16,17)
InChIKeyOUACYPJMBUKWJO-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.28
Rot. Bonds4

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

1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 110030225) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID110030225
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC Name1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCN(/C(N)=N/CC1CCN(CC(F)(F)F)C1)C1CC1
InChIInChI=1S/C12H21F3N4/c1-18(10-2-3-10)11(16)17-6-9-4-5-19(7-9)8-12(13,14)15/h9-10H,2-8H2,1H3,(H2,16,17)
InChIKeyOUACYPJMBUKWJO-UHFFFAOYSA-N
XLogP1.28
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.28
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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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 110030225) is 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CN(/C(N)=N/CC1CCN(CC(F)(F)F)C1)C1CC1.
What is the InChIKey of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is OUACYPJMBUKWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4/c1-18(10-2-3-10)11(16)17-6-9-4-5-19(7-9)8-12(13,14)15/h9-10H,2-8H2,1H3,(H2,16,17).
What are the key properties of 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 278.32 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-1-methyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 110030225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).