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

C12H18F2N2O — CID 163646234

IUPAC1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone
SMILESO=C(CC1CC(F)(F)C1)N1C2CCC1CNC2
InChIInChI=1S/C12H18F2N2O/c13-12(14)4-8(5-12)3-11(17)16-9-1-2-10(16)7-15-6-9/h8-10,15H,1-7H2
InChIKeyIILDSDGEVATZRO-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.38
Rot. Bonds2

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

1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone (PubChem CID 163646234) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone.

Molecular Properties

Compound Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone
PubChem CID163646234
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone
SMILESO=C(CC1CC(F)(F)C1)N1C2CCC1CNC2
InChIInChI=1S/C12H18F2N2O/c13-12(14)4-8(5-12)3-11(17)16-9-1-2-10(16)7-15-6-9/h8-10,15H,1-7H2
InChIKeyIILDSDGEVATZRO-UHFFFAOYSA-N
XLogP1.38
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,8-diazabicyclo[3.2.1]octan-8-yl-(3,3-difluorocyclobutyl)methanone
CID 129269962
3,8-diazabicyclo[3.2.1]octan-8-yl-(4,4-difluorocyclohexyl)methanone
CID 145332295
2-[8-[2-(azetidin-3-yl)acetyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608873
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(4-fluorophenyl)ethanone;ethane
CID 145332468
2-cyclopentyl-1-(2,6-dimethylpiperazin-1-yl)ethanone
CID 63911167
2-(azetidin-3-yl)-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 103810444
2-cyclohexyl-1-(2,6-dimethylpiperazin-1-yl)ethanone
CID 63909211
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)prop-2-en-1-one
CID 153292491
2-(3,3-difluorocyclobutyl)-1-[2-iodo-6-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]ethanone
CID 137444383
1-[(1R,5R)-3-oxa-6-azabicyclo[3.1.1]heptan-6-yl]-2-piperidin-4-ylethanone
CID 129496953
1-(azetidin-3-yl)-4-(3,3-difluorocyclobutyl)piperazine
CID 146013256
3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 69144531

Frequently Asked Questions

What is the IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone?
The IUPAC name of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone (CID 163646234) is 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone.
What is the SMILES notation for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone?
The canonical SMILES for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone is O=C(CC1CC(F)(F)C1)N1C2CCC1CNC2.
What is the InChIKey of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone?
The InChIKey is IILDSDGEVATZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O/c13-12(14)4-8(5-12)3-11(17)16-9-1-2-10(16)7-15-6-9/h8-10,15H,1-7H2.
What are the key properties of 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone?
1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone has a molecular weight of 244.28 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,8-diazabicyclo[3.2.1]octan-8-yl)-2-(3,3-difluorocyclobutyl)ethanone is sourced from PubChem (CID 163646234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).