2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone

C12H18F2N2O — CID 129269729

IUPAC2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCN1CC2CCC(C1)N2C(=O)CC1CC1(F)F
InChIInChI=1S/C12H18F2N2O/c1-15-6-9-2-3-10(7-15)16(9)11(17)4-8-5-12(8,13)14/h8-10H,2-7H2,1H3
InChIKeyNNBTUMHMSSBLKC-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.34
Rot. Bonds2

About 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone

2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 129269729) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID129269729
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCN1CC2CCC(C1)N2C(=O)CC1CC1(F)F
InChIInChI=1S/C12H18F2N2O/c1-15-6-9-2-3-10(7-15)16(9)11(17)4-8-5-12(8,13)14/h8-10H,2-7H2,1H3
InChIKeyNNBTUMHMSSBLKC-UHFFFAOYSA-N
XLogP1.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone 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 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone (CID 129269729) is 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone is CN1CC2CCC(C1)N2C(=O)CC1CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is NNBTUMHMSSBLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-15-6-9-2-3-10(7-15)16(9)11(17)4-8-5-12(8,13)14/h8-10H,2-7H2,1H3.
What are the key properties of 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 244.28 g/mol, XLogP of 1.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluorocyclopropyl)-1-(3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 129269729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).