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

C9H17F3N4 — CID 110916954

IUPAC1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H17F3N4/c1-13-8(14-2)15-7-3-4-16(5-7)6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyGLYIFQHXGCUBKK-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.42
Rot. Bonds2

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

1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 110916954) has the molecular formula C9H17F3N4 and a molecular weight of 238.26 g/mol. Its IUPAC name is 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID110916954
Molecular FormulaC9H17F3N4
Molecular Weight238.26 g/mol
Exact Mass238.14
IUPAC Name1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESC/N=C(\NC)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C9H17F3N4/c1-13-8(14-2)15-7-3-4-16(5-7)6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15)
InChIKeyGLYIFQHXGCUBKK-UHFFFAOYSA-N
XLogP0.42
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.42
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 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 110916954) is 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is C/N=C(\NC)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is GLYIFQHXGCUBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3N4/c1-13-8(14-2)15-7-3-4-16(5-7)6-9(10,11)12/h7H,3-6H2,1-2H3,(H2,13,14,15).
What are the key properties of 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 238.26 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 110916954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).