1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane

C11H16F9N3 — CID 87191264

IUPAC1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane
SMILESFC(F)(F)N1CCCN(C(F)(F)F)CCN(C(F)(F)F)CCC1
InChIInChI=1S/C11H16F9N3/c12-9(13,14)21-3-1-5-22(10(15,16)17)7-8-23(6-2-4-21)11(18,19)20/h1-8H2
InChIKeyPPPCJFBTKORMQW-UHFFFAOYSA-N
MW361.25 g/mol
LogP3.25
Rot. Bonds

About 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane

1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane (PubChem CID 87191264) has the molecular formula C11H16F9N3 and a molecular weight of 361.25 g/mol. Its IUPAC name is 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane.

Molecular Properties

Compound Name1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane
PubChem CID87191264
Molecular FormulaC11H16F9N3
Molecular Weight361.25 g/mol
Exact Mass361.12
IUPAC Name1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane
SMILESFC(F)(F)N1CCCN(C(F)(F)F)CCN(C(F)(F)F)CCC1
InChIInChI=1S/C11H16F9N3/c12-9(13,14)21-3-1-5-22(10(15,16)17)7-8-23(6-2-4-21)11(18,19)20/h1-8H2
InChIKeyPPPCJFBTKORMQW-UHFFFAOYSA-N
XLogP3.25
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane?
The IUPAC name of 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane (CID 87191264) is 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane.
What is the SMILES notation for 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane?
The canonical SMILES for 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane is FC(F)(F)N1CCCN(C(F)(F)F)CCN(C(F)(F)F)CCC1.
What is the InChIKey of 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane?
The InChIKey is PPPCJFBTKORMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F9N3/c12-9(13,14)21-3-1-5-22(10(15,16)17)7-8-23(6-2-4-21)11(18,19)20/h1-8H2.
What are the key properties of 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane?
1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane has a molecular weight of 361.25 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4,8-tris(trifluoromethyl)-1,4,8-triazacycloundecane is sourced from PubChem (CID 87191264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).