1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine

C12H23F3N4O — CID 120973867

IUPAC1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(N1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4O/c1-11(2,3)18-10(16)17-8-9(12(13,14)15)19-4-6-20-7-5-19/h9H,4-8H2,1-3H3,(H3,16,17,18)
InChIKeyTXZARABOJWJXIF-UHFFFAOYSA-N
MW296.34 g/mol
LogP0.95
Rot. Bonds3

About 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine

1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine (PubChem CID 120973867) has the molecular formula C12H23F3N4O and a molecular weight of 296.34 g/mol. Its IUPAC name is 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine
PubChem CID120973867
Molecular FormulaC12H23F3N4O
Molecular Weight296.34 g/mol
Exact Mass296.18
IUPAC Name1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine
SMILESCC(C)(C)N/C(N)=N/CC(N1CCOCC1)C(F)(F)F
InChIInChI=1S/C12H23F3N4O/c1-11(2,3)18-10(16)17-8-9(12(13,14)15)19-4-6-20-7-5-19/h9H,4-8H2,1-3H3,(H3,16,17,18)
InChIKeyTXZARABOJWJXIF-UHFFFAOYSA-N
XLogP0.95
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 50.95
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-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine (CID 120973867) is 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine is CC(C)(C)N/C(N)=N/CC(N1CCOCC1)C(F)(F)F.
What is the InChIKey of 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine?
The InChIKey is TXZARABOJWJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F3N4O/c1-11(2,3)18-10(16)17-8-9(12(13,14)15)19-4-6-20-7-5-19/h9H,4-8H2,1-3H3,(H3,16,17,18).
What are the key properties of 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine?
1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine has a molecular weight of 296.34 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-(3,3,3-trifluoro-2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 120973867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).