1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone

C11H21FN2O — CID 142886826

IUPAC1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone
SMILESCC(=O)N1CC(C)CN(F)CC(C)(C)C1
InChIInChI=1S/C11H21FN2O/c1-9-5-13(10(2)15)7-11(3,4)8-14(12)6-9/h9H,5-8H2,1-4H3
InChIKeyMIQKOBDCDPYCPY-UHFFFAOYSA-N
MW216.30 g/mol
LogP1.70
Rot. Bonds

About 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone

1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone (PubChem CID 142886826) has the molecular formula C11H21FN2O and a molecular weight of 216.30 g/mol. Its IUPAC name is 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone.

Molecular Properties

Compound Name1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone
PubChem CID142886826
Molecular FormulaC11H21FN2O
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone
SMILESCC(=O)N1CC(C)CN(F)CC(C)(C)C1
InChIInChI=1S/C11H21FN2O/c1-9-5-13(10(2)15)7-11(3,4)8-14(12)6-9/h9H,5-8H2,1-4H3
InChIKeyMIQKOBDCDPYCPY-UHFFFAOYSA-N
XLogP1.70
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone?
The IUPAC name of 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone (CID 142886826) is 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone.
What is the SMILES notation for 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone?
The canonical SMILES for 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone is CC(=O)N1CC(C)CN(F)CC(C)(C)C1.
What is the InChIKey of 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone?
The InChIKey is MIQKOBDCDPYCPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN2O/c1-9-5-13(10(2)15)7-11(3,4)8-14(12)6-9/h9H,5-8H2,1-4H3.
What are the key properties of 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone?
1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone has a molecular weight of 216.30 g/mol, XLogP of 1.70, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluoro-3,3,7-trimethyl-1,5-diazocan-1-yl)ethanone is sourced from PubChem (CID 142886826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).