1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane

C10H20F2N2 — CID 115408499

IUPAC1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane
SMILESCC1CNCC(C)CN(CC(F)F)C1
InChIInChI=1S/C10H20F2N2/c1-8-3-13-4-9(2)6-14(5-8)7-10(11)12/h8-10,13H,3-7H2,1-2H3
InChIKeyMLCJZWDUMPWVLO-UHFFFAOYSA-N
MW206.28 g/mol
LogP1.43
Rot. Bonds2

About 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane

1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane (PubChem CID 115408499) has the molecular formula C10H20F2N2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane
PubChem CID115408499
Molecular FormulaC10H20F2N2
Molecular Weight206.28 g/mol
Exact Mass206.16
IUPAC Name1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane
SMILESCC1CNCC(C)CN(CC(F)F)C1
InChIInChI=1S/C10H20F2N2/c1-8-3-13-4-9(2)6-14(5-8)7-10(11)12/h8-10,13H,3-7H2,1-2H3
InChIKeyMLCJZWDUMPWVLO-UHFFFAOYSA-N
XLogP1.43
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane?
The IUPAC name of 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane (CID 115408499) is 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane?
The canonical SMILES for 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane is CC1CNCC(C)CN(CC(F)F)C1.
What is the InChIKey of 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane?
The InChIKey is MLCJZWDUMPWVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20F2N2/c1-8-3-13-4-9(2)6-14(5-8)7-10(11)12/h8-10,13H,3-7H2,1-2H3.
What are the key properties of 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane?
1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane has a molecular weight of 206.28 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3,7-dimethyl-1,5-diazocane is sourced from PubChem (CID 115408499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).