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

C11H21F3N4O — CID 111085571

IUPAC1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCOCC(C)N/C(N)=N/C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N4O/c1-8(6-19-2)16-10(15)17-9-3-4-18(5-9)7-11(12,13)14/h8-9H,3-7H2,1-2H3,(H3,15,16,17)
InChIKeyKWRAWOAOXYIADO-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.56
Rot. Bonds5

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

1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111085571) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111085571
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCOCC(C)N/C(N)=N/C1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H21F3N4O/c1-8(6-19-2)16-10(15)17-9-3-4-18(5-9)7-11(12,13)14/h8-9H,3-7H2,1-2H3,(H3,15,16,17)
InChIKeyKWRAWOAOXYIADO-UHFFFAOYSA-N
XLogP0.56
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111085571) is 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is COCC(C)N/C(N)=N/C1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is KWRAWOAOXYIADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-8(6-19-2)16-10(15)17-9-3-4-18(5-9)7-11(12,13)14/h8-9H,3-7H2,1-2H3,(H3,15,16,17).
What are the key properties of 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 282.31 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxypropan-2-yl)-2-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111085571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).