1-ethyl-5,5-difluoroazocane

C9H17F2N — CID 162614940

IUPAC1-ethyl-5,5-difluoroazocane
SMILESCCN1CCCC(F)(F)CCC1
InChIInChI=1S/C9H17F2N/c1-2-12-7-3-5-9(10,11)6-4-8-12/h2-8H2,1H3
InChIKeyMVTKBHPYCLOBNJ-UHFFFAOYSA-N
MW177.24 g/mol
LogP2.52
Rot. Bonds1

About 1-ethyl-5,5-difluoroazocane

1-ethyl-5,5-difluoroazocane (PubChem CID 162614940) has the molecular formula C9H17F2N and a molecular weight of 177.24 g/mol. Its IUPAC name is 1-ethyl-5,5-difluoroazocane.

Molecular Properties

Compound Name1-ethyl-5,5-difluoroazocane
PubChem CID162614940
Molecular FormulaC9H17F2N
Molecular Weight177.24 g/mol
Exact Mass177.13
IUPAC Name1-ethyl-5,5-difluoroazocane
SMILESCCN1CCCC(F)(F)CCC1
InChIInChI=1S/C9H17F2N/c1-2-12-7-3-5-9(10,11)6-4-8-12/h2-8H2,1H3
InChIKeyMVTKBHPYCLOBNJ-UHFFFAOYSA-N
XLogP2.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.24
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5,5-difluoroazocane?
The IUPAC name of 1-ethyl-5,5-difluoroazocane (CID 162614940) is 1-ethyl-5,5-difluoroazocane.
What is the SMILES notation for 1-ethyl-5,5-difluoroazocane?
The canonical SMILES for 1-ethyl-5,5-difluoroazocane is CCN1CCCC(F)(F)CCC1.
What is the InChIKey of 1-ethyl-5,5-difluoroazocane?
The InChIKey is MVTKBHPYCLOBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2N/c1-2-12-7-3-5-9(10,11)6-4-8-12/h2-8H2,1H3.
What are the key properties of 1-ethyl-5,5-difluoroazocane?
1-ethyl-5,5-difluoroazocane has a molecular weight of 177.24 g/mol, XLogP of 2.52, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5,5-difluoroazocane is sourced from PubChem (CID 162614940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).