1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone

C9H14F2N2O — CID 103846083

IUPAC1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C9H14F2N2O/c10-8(11)9(14)13-4-3-6-1-2-7(5-13)12-6/h6-8,12H,1-5H2
InChIKeyRJLBBLNRESUSBF-UHFFFAOYSA-N
MW204.22 g/mol
LogP0.60
Rot. Bonds1

About 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone

1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone (PubChem CID 103846083) has the molecular formula C9H14F2N2O and a molecular weight of 204.22 g/mol. Its IUPAC name is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone.

Molecular Properties

Compound Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone
PubChem CID103846083
Molecular FormulaC9H14F2N2O
Molecular Weight204.22 g/mol
Exact Mass204.11
IUPAC Name1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC2CCC(C1)N2
InChIInChI=1S/C9H14F2N2O/c10-8(11)9(14)13-4-3-6-1-2-7(5-13)12-6/h6-8,12H,1-5H2
InChIKeyRJLBBLNRESUSBF-UHFFFAOYSA-N
XLogP0.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone?
The IUPAC name of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone (CID 103846083) is 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone.
What is the SMILES notation for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone?
The canonical SMILES for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone is O=C(C(F)F)N1CCC2CCC(C1)N2.
What is the InChIKey of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone?
The InChIKey is RJLBBLNRESUSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2N2O/c10-8(11)9(14)13-4-3-6-1-2-7(5-13)12-6/h6-8,12H,1-5H2.
What are the key properties of 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone?
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone has a molecular weight of 204.22 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2,2-difluoroethanone is sourced from PubChem (CID 103846083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).