4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane

C13H15F5N2 — CID 115564862

IUPAC4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane
SMILESCC1CCN(c2c(F)c(F)c(F)c(F)c2F)CCCN1
InChIInChI=1S/C13H15F5N2/c1-7-3-6-20(5-2-4-19-7)13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-6H2,1H3
InChIKeyISURBSZLHRNNIO-UHFFFAOYSA-N
MW294.27 g/mol
LogP2.96
Rot. Bonds1

About 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane

4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane (PubChem CID 115564862) has the molecular formula C13H15F5N2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane.

Molecular Properties

Compound Name4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane
PubChem CID115564862
Molecular FormulaC13H15F5N2
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane
SMILESCC1CCN(c2c(F)c(F)c(F)c(F)c2F)CCCN1
InChIInChI=1S/C13H15F5N2/c1-7-3-6-20(5-2-4-19-7)13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-6H2,1H3
InChIKeyISURBSZLHRNNIO-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane?
The IUPAC name of 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane (CID 115564862) is 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane.
What is the SMILES notation for 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane?
The canonical SMILES for 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane is CC1CCN(c2c(F)c(F)c(F)c(F)c2F)CCCN1.
What is the InChIKey of 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane?
The InChIKey is ISURBSZLHRNNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F5N2/c1-7-3-6-20(5-2-4-19-7)13-11(17)9(15)8(14)10(16)12(13)18/h7,19H,2-6H2,1H3.
What are the key properties of 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane?
4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane has a molecular weight of 294.27 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(2,3,4,5,6-pentafluorophenyl)-1,5-diazocane is sourced from PubChem (CID 115564862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).