1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane

C13H18F2N2 — CID 55149225

IUPAC1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane
SMILESCC1CCN(c2cccc(F)c2F)CCCN1
InChIInChI=1S/C13H18F2N2/c1-10-6-9-17(8-3-7-16-10)12-5-2-4-11(14)13(12)15/h2,4-5,10,16H,3,6-9H2,1H3
InChIKeyKLUHEUXAAHENGI-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.54
Rot. Bonds1

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

1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane (PubChem CID 55149225) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane
PubChem CID55149225
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane
SMILESCC1CCN(c2cccc(F)c2F)CCCN1
InChIInChI=1S/C13H18F2N2/c1-10-6-9-17(8-3-7-16-10)12-5-2-4-11(14)13(12)15/h2,4-5,10,16H,3,6-9H2,1H3
InChIKeyKLUHEUXAAHENGI-UHFFFAOYSA-N
XLogP2.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane?
The IUPAC name of 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane (CID 55149225) is 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane.
What is the SMILES notation for 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane?
The canonical SMILES for 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane is CC1CCN(c2cccc(F)c2F)CCCN1.
What is the InChIKey of 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane?
The InChIKey is KLUHEUXAAHENGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-10-6-9-17(8-3-7-16-10)12-5-2-4-11(14)13(12)15/h2,4-5,10,16H,3,6-9H2,1H3.
What are the key properties of 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane?
1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane has a molecular weight of 240.30 g/mol, XLogP of 2.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-4-methyl-1,5-diazocane is sourced from PubChem (CID 55149225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).