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

C11H21F3N4 — CID 62361983

IUPAC1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCN/C(N)=N/CC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N4/c1-2-4-16-10(15)17-6-9-3-5-18(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H3,15,16,17)
InChIKeyVYXJSSGLCXEKDP-UHFFFAOYSA-N
MW266.31 g/mol
LogP1.18
Rot. Bonds5

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

1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 62361983) has the molecular formula C11H21F3N4 and a molecular weight of 266.31 g/mol. Its IUPAC name is 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID62361983
Molecular FormulaC11H21F3N4
Molecular Weight266.31 g/mol
Exact Mass266.17
IUPAC Name1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCCN/C(N)=N/CC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N4/c1-2-4-16-10(15)17-6-9-3-5-18(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H3,15,16,17)
InChIKeyVYXJSSGLCXEKDP-UHFFFAOYSA-N
XLogP1.18
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 51.18
H-Bond Donors ≤ 52
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-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 62361983) is 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCCN/C(N)=N/CC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is VYXJSSGLCXEKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4/c1-2-4-16-10(15)17-6-9-3-5-18(7-9)8-11(12,13)14/h9H,2-8H2,1H3,(H3,15,16,17).
What are the key properties of 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 266.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 62361983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).