1-fluoro-3-nitrocyclododecane

C12H22FNO2 — CID 67108206

IUPAC1-fluoro-3-nitrocyclododecane
SMILESO=[N+]([O-])C1CCCCCCCCCC(F)C1
InChIInChI=1S/C12H22FNO2/c13-11-8-6-4-2-1-3-5-7-9-12(10-11)14(15)16/h11-12H,1-10H2
InChIKeyOBLCIIHVQMMLOX-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.88
Rot. Bonds1

About 1-fluoro-3-nitrocyclododecane

1-fluoro-3-nitrocyclododecane (PubChem CID 67108206) has the molecular formula C12H22FNO2 and a molecular weight of 231.31 g/mol. Its IUPAC name is 1-fluoro-3-nitrocyclododecane.

Molecular Properties

Compound Name1-fluoro-3-nitrocyclododecane
PubChem CID67108206
Molecular FormulaC12H22FNO2
Molecular Weight231.31 g/mol
Exact Mass231.16
IUPAC Name1-fluoro-3-nitrocyclododecane
SMILESO=[N+]([O-])C1CCCCCCCCCC(F)C1
InChIInChI=1S/C12H22FNO2/c13-11-8-6-4-2-1-3-5-7-9-12(10-11)14(15)16/h11-12H,1-10H2
InChIKeyOBLCIIHVQMMLOX-UHFFFAOYSA-N
XLogP3.88
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-nitrocyclododecane?
The IUPAC name of 1-fluoro-3-nitrocyclododecane (CID 67108206) is 1-fluoro-3-nitrocyclododecane.
What is the SMILES notation for 1-fluoro-3-nitrocyclododecane?
The canonical SMILES for 1-fluoro-3-nitrocyclododecane is O=[N+]([O-])C1CCCCCCCCCC(F)C1.
What is the InChIKey of 1-fluoro-3-nitrocyclododecane?
The InChIKey is OBLCIIHVQMMLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22FNO2/c13-11-8-6-4-2-1-3-5-7-9-12(10-11)14(15)16/h11-12H,1-10H2.
What are the key properties of 1-fluoro-3-nitrocyclododecane?
1-fluoro-3-nitrocyclododecane has a molecular weight of 231.31 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-nitrocyclododecane is sourced from PubChem (CID 67108206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).