2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine

C11H21F3N4O — CID 91659449

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-15-10(16-3-2-11(12,13)14)17-4-5-18-6-8-19-9-7-18/h2-9H2,1H3,(H2,15,16,17)
InChIKeyIABLVSCDMZFUMB-UHFFFAOYSA-N
MW282.31 g/mol
LogP0.44
Rot. Bonds5

About 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine

2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 91659449) has the molecular formula C11H21F3N4O and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID91659449
Molecular FormulaC11H21F3N4O
Molecular Weight282.31 g/mol
Exact Mass282.17
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(/NCCN1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C11H21F3N4O/c1-15-10(16-3-2-11(12,13)14)17-4-5-18-6-8-19-9-7-18/h2-9H2,1H3,(H2,15,16,17)
InChIKeyIABLVSCDMZFUMB-UHFFFAOYSA-N
XLogP0.44
TPSA48.89 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 ≤ 50.44
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 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine (CID 91659449) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(/NCCN1CCOCC1)NCCC(F)(F)F.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is IABLVSCDMZFUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O/c1-15-10(16-3-2-11(12,13)14)17-4-5-18-6-8-19-9-7-18/h2-9H2,1H3,(H2,15,16,17).
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine?
2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 282.31 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 91659449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).