5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane

C8H14F2N2 — CID 166103090

IUPAC5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1CC2CCC(N2)C(F)(F)C1
InChIInChI=1S/C8H14F2N2/c1-12-4-6-2-3-7(11-6)8(9,10)5-12/h6-7,11H,2-5H2,1H3
InChIKeyXLIVVVPRZBYKHQ-UHFFFAOYSA-N
MW176.21 g/mol
LogP0.69
Rot. Bonds

About 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane

5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 166103090) has the molecular formula C8H14F2N2 and a molecular weight of 176.21 g/mol. Its IUPAC name is 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID166103090
Molecular FormulaC8H14F2N2
Molecular Weight176.21 g/mol
Exact Mass176.11
IUPAC Name5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCN1CC2CCC(N2)C(F)(F)C1
InChIInChI=1S/C8H14F2N2/c1-12-4-6-2-3-7(11-6)8(9,10)5-12/h6-7,11H,2-5H2,1H3
InChIKeyXLIVVVPRZBYKHQ-UHFFFAOYSA-N
XLogP0.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 166103090) is 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane is CN1CC2CCC(N2)C(F)(F)C1.
What is the InChIKey of 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is XLIVVVPRZBYKHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2/c1-12-4-6-2-3-7(11-6)8(9,10)5-12/h6-7,11H,2-5H2,1H3.
What are the key properties of 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane?
5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 176.21 g/mol, XLogP of 0.69, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-3-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 166103090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).