5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane

C11H25FN4 — CID 174944082

IUPAC5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane
SMILESCCCN1CNCCCCNNCCC1F
InChIInChI=1S/C11H25FN4/c1-2-9-16-10-13-6-3-4-7-14-15-8-5-11(16)12/h11,13-15H,2-10H2,1H3
InChIKeyCQWQCAXZUXIDDI-UHFFFAOYSA-N
MW232.35 g/mol
LogP0.82
Rot. Bonds2

About 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane

5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane (PubChem CID 174944082) has the molecular formula C11H25FN4 and a molecular weight of 232.35 g/mol. Its IUPAC name is 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane.

Molecular Properties

Compound Name5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane
PubChem CID174944082
Molecular FormulaC11H25FN4
Molecular Weight232.35 g/mol
Exact Mass232.21
IUPAC Name5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane
SMILESCCCN1CNCCCCNNCCC1F
InChIInChI=1S/C11H25FN4/c1-2-9-16-10-13-6-3-4-7-14-15-8-5-11(16)12/h11,13-15H,2-10H2,1H3
InChIKeyCQWQCAXZUXIDDI-UHFFFAOYSA-N
XLogP0.82
TPSA39.33 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.35
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane?
The IUPAC name of 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane (CID 174944082) is 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane.
What is the SMILES notation for 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane?
The canonical SMILES for 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane is CCCN1CNCCCCNNCCC1F.
What is the InChIKey of 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane?
The InChIKey is CQWQCAXZUXIDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25FN4/c1-2-9-16-10-13-6-3-4-7-14-15-8-5-11(16)12/h11,13-15H,2-10H2,1H3.
What are the key properties of 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane?
5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane has a molecular weight of 232.35 g/mol, XLogP of 0.82, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-propyl-1,2,6,8-tetrazacyclododecane is sourced from PubChem (CID 174944082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).