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

C14H22F2N2O — CID 162614653

IUPAC2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)CC1CC1(F)F
InChIInChI=1S/C14H22F2N2O/c1-9(2)17-7-11-3-4-12(8-17)18(11)13(19)5-10-6-14(10,15)16/h9-12H,3-8H2,1-2H3
InChIKeyJZOUDMNTYUSGPH-UHFFFAOYSA-N
MW272.34 g/mol
LogP2.12
Rot. Bonds3

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

2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone (PubChem CID 162614653) has the molecular formula C14H22F2N2O and a molecular weight of 272.34 g/mol. Its IUPAC name is 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone.

Molecular Properties

Compound Name2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
PubChem CID162614653
Molecular FormulaC14H22F2N2O
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Name2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)CC1CC1(F)F
InChIInChI=1S/C14H22F2N2O/c1-9(2)17-7-11-3-4-12(8-17)18(11)13(19)5-10-6-14(10,15)16/h9-12H,3-8H2,1-2H3
InChIKeyJZOUDMNTYUSGPH-UHFFFAOYSA-N
XLogP2.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
The IUPAC name of 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone (CID 162614653) is 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone.
What is the SMILES notation for 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
The canonical SMILES for 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone is CC(C)N1CC2CCC(C1)N2C(=O)CC1CC1(F)F.
What is the InChIKey of 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
The InChIKey is JZOUDMNTYUSGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O/c1-9(2)17-7-11-3-4-12(8-17)18(11)13(19)5-10-6-14(10,15)16/h9-12H,3-8H2,1-2H3.
What are the key properties of 2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone?
2-(2,2-difluorocyclopropyl)-1-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone has a molecular weight of 272.34 g/mol, XLogP of 2.12, 3 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-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)ethanone is sourced from PubChem (CID 162614653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).