4-ethyl-1-(4-fluorophenyl)-1,5-diazocane

C14H21FN2 — CID 54973042

IUPAC4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
SMILESCCC1CCN(c2ccc(F)cc2)CCCN1
InChIInChI=1S/C14H21FN2/c1-2-13-8-11-17(10-3-9-16-13)14-6-4-12(15)5-7-14/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyWCSNEADGMCKEPB-UHFFFAOYSA-N
MW236.33 g/mol
LogP2.79
Rot. Bonds2

About 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane

4-ethyl-1-(4-fluorophenyl)-1,5-diazocane (PubChem CID 54973042) has the molecular formula C14H21FN2 and a molecular weight of 236.33 g/mol. Its IUPAC name is 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane.

Molecular Properties

Compound Name4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
PubChem CID54973042
Molecular FormulaC14H21FN2
Molecular Weight236.33 g/mol
Exact Mass236.17
IUPAC Name4-ethyl-1-(4-fluorophenyl)-1,5-diazocane
SMILESCCC1CCN(c2ccc(F)cc2)CCCN1
InChIInChI=1S/C14H21FN2/c1-2-13-8-11-17(10-3-9-16-13)14-6-4-12(15)5-7-14/h4-7,13,16H,2-3,8-11H2,1H3
InChIKeyWCSNEADGMCKEPB-UHFFFAOYSA-N
XLogP2.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.33
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane?
The IUPAC name of 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane (CID 54973042) is 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane.
What is the SMILES notation for 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane?
The canonical SMILES for 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane is CCC1CCN(c2ccc(F)cc2)CCCN1.
What is the InChIKey of 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane?
The InChIKey is WCSNEADGMCKEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2/c1-2-13-8-11-17(10-3-9-16-13)14-6-4-12(15)5-7-14/h4-7,13,16H,2-3,8-11H2,1H3.
What are the key properties of 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane?
4-ethyl-1-(4-fluorophenyl)-1,5-diazocane has a molecular weight of 236.33 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(4-fluorophenyl)-1,5-diazocane is sourced from PubChem (CID 54973042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).