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

C13H18F2N2 — CID 54980191

IUPAC1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane
SMILESCC1CNCCCN(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H18F2N2/c1-10-8-16-3-2-4-17(9-10)13-6-11(14)5-12(15)7-13/h5-7,10,16H,2-4,8-9H2,1H3
InChIKeyGXZOELRITHOUQP-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds1

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

1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane (PubChem CID 54980191) has the molecular formula C13H18F2N2 and a molecular weight of 240.30 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane
PubChem CID54980191
Molecular FormulaC13H18F2N2
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane
SMILESCC1CNCCCN(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C13H18F2N2/c1-10-8-16-3-2-4-17(9-10)13-6-11(14)5-12(15)7-13/h5-7,10,16H,2-4,8-9H2,1H3
InChIKeyGXZOELRITHOUQP-UHFFFAOYSA-N
XLogP2.40
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 ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane?
The IUPAC name of 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane (CID 54980191) is 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane is CC1CNCCCN(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane?
The InChIKey is GXZOELRITHOUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2/c1-10-8-16-3-2-4-17(9-10)13-6-11(14)5-12(15)7-13/h5-7,10,16H,2-4,8-9H2,1H3.
What are the key properties of 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane?
1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane has a molecular weight of 240.30 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-methyl-1,5-diazocane is sourced from PubChem (CID 54980191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).