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

C12H23F3N4 — CID 111065418

IUPAC1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/CC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N4/c1-3-19(4-2)11(16)17-7-10-5-6-18(8-10)9-12(13,14)15/h10H,3-9H2,1-2H3,(H2,16,17)
InChIKeyHIWBZCLVXIWBMI-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.53
Rot. Bonds5

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

1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111065418) has the molecular formula C12H23F3N4 and a molecular weight of 280.34 g/mol. Its IUPAC name is 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111065418
Molecular FormulaC12H23F3N4
Molecular Weight280.34 g/mol
Exact Mass280.19
IUPAC Name1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/CC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C12H23F3N4/c1-3-19(4-2)11(16)17-7-10-5-6-18(8-10)9-12(13,14)15/h10H,3-9H2,1-2H3,(H2,16,17)
InChIKeyHIWBZCLVXIWBMI-UHFFFAOYSA-N
XLogP1.53
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.53
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 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111065418) is 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN(CC)/C(N)=N/CC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is HIWBZCLVXIWBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4/c1-3-19(4-2)11(16)17-7-10-5-6-18(8-10)9-12(13,14)15/h10H,3-9H2,1-2H3,(H2,16,17).
What are the key properties of 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 280.34 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111065418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).