3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane

C11H16FN — CID 112564701

IUPAC3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESC#CCCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C11H16FN/c1-2-3-6-11(12)7-9-4-5-10(8-11)13-9/h1,9-10,13H,3-8H2
InChIKeyGEGNXMGZEXSBSK-UHFFFAOYSA-N
MW181.25 g/mol
LogP2.02
Rot. Bonds2

About 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane

3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane (PubChem CID 112564701) has the molecular formula C11H16FN and a molecular weight of 181.25 g/mol. Its IUPAC name is 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane
PubChem CID112564701
Molecular FormulaC11H16FN
Molecular Weight181.25 g/mol
Exact Mass181.13
IUPAC Name3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane
SMILESC#CCCC1(F)CC2CCC(C1)N2
InChIInChI=1S/C11H16FN/c1-2-3-6-11(12)7-9-4-5-10(8-11)13-9/h1,9-10,13H,3-8H2
InChIKeyGEGNXMGZEXSBSK-UHFFFAOYSA-N
XLogP2.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.25
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane (CID 112564701) is 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane is C#CCCC1(F)CC2CCC(C1)N2.
What is the InChIKey of 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane?
The InChIKey is GEGNXMGZEXSBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FN/c1-2-3-6-11(12)7-9-4-5-10(8-11)13-9/h1,9-10,13H,3-8H2.
What are the key properties of 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane?
3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane has a molecular weight of 181.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-3-fluoro-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 112564701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).