2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

C8H12F2N2O — CID 146362146

IUPAC2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(F)(F)C1CCC2CN1C(=O)N2
InChIInChI=1S/C8H12F2N2O/c1-8(9,10)6-3-2-5-4-12(6)7(13)11-5/h5-6H,2-4H2,1H3,(H,11,13)
InChIKeyATNYECLLVGYBHN-UHFFFAOYSA-N
MW190.19 g/mol
LogP1.20
Rot. Bonds1

About 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one

2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (PubChem CID 146362146) has the molecular formula C8H12F2N2O and a molecular weight of 190.19 g/mol. Its IUPAC name is 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
PubChem CID146362146
Molecular FormulaC8H12F2N2O
Molecular Weight190.19 g/mol
Exact Mass190.09
IUPAC Name2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one
SMILESCC(F)(F)C1CCC2CN1C(=O)N2
InChIInChI=1S/C8H12F2N2O/c1-8(9,10)6-3-2-5-4-12(6)7(13)11-5/h5-6H,2-4H2,1H3,(H,11,13)
InChIKeyATNYECLLVGYBHN-UHFFFAOYSA-N
XLogP1.20
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-ethyl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
CID 110196370
N-Propyl-2-[(pyrrolidin-1-YL)methyl]azepane-1-carboxamide
CID 110196372
N-(Propan-2-YL)-2-[(pyrrolidin-1-YL)methyl]azepane-1-carboxamide
CID 110196371
(2R)-N-propan-2-yl-2-(pyrrolidin-1-ylmethyl)azepane-1-carboxamide
CID 164633952
8-Trifluoroacetyl-3,8-diazabicyclo(3.2.1)octane
CID 14839578
1-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2,2,2-trifluoroethanone
CID 58117087
piperazin-1-yl-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 67629049
piperazin-1-yl-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 67629541
1-Piperidin-3-yl-3-(2,2,2-trifluoroethyl)imidazolidin-2-one
CID 84804040
1-(4,4-Difluorocyclohexyl)imidazolidin-2-one
CID 90426751
3-methyl-N-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
CID 129269391
3,8-Diazabicyclo[3.2.1]octan-8-yl-[3-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 129270141

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The IUPAC name of 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one (CID 146362146) is 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is CC(F)(F)C1CCC2CN1C(=O)N2.
What is the InChIKey of 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
The InChIKey is ATNYECLLVGYBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2N2O/c1-8(9,10)6-3-2-5-4-12(6)7(13)11-5/h5-6H,2-4H2,1H3,(H,11,13).
What are the key properties of 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one?
2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one has a molecular weight of 190.19 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-difluoroethyl)-1,6-diazabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 146362146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).