(3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone

C13H21F2N3O — CID 140929193

IUPAC(3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)N1CC(F)(F)C1
InChIInChI=1S/C13H21F2N3O/c1-9(2)16-5-10-3-4-11(6-16)18(10)12(19)17-7-13(14,15)8-17/h9-11H,3-8H2,1-2H3
InChIKeyFYBYAOUFVLTLHE-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.61
Rot. Bonds1

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

(3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (PubChem CID 140929193) has the molecular formula C13H21F2N3O and a molecular weight of 273.33 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.

Molecular Properties

Compound Name(3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
PubChem CID140929193
Molecular FormulaC13H21F2N3O
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name(3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone
SMILESCC(C)N1CC2CCC(C1)N2C(=O)N1CC(F)(F)C1
InChIInChI=1S/C13H21F2N3O/c1-9(2)16-5-10-3-4-11(6-16)18(10)12(19)17-7-13(14,15)8-17/h9-11H,3-8H2,1-2H3
InChIKeyFYBYAOUFVLTLHE-UHFFFAOYSA-N
XLogP1.61
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The IUPAC name of (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone (CID 140929193) is (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone.
What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The canonical SMILES for (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is CC(C)N1CC2CCC(C1)N2C(=O)N1CC(F)(F)C1.
What is the InChIKey of (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
The InChIKey is FYBYAOUFVLTLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2N3O/c1-9(2)16-5-10-3-4-11(6-16)18(10)12(19)17-7-13(14,15)8-17/h9-11H,3-8H2,1-2H3.
What are the key properties of (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone?
(3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone has a molecular weight of 273.33 g/mol, XLogP of 1.61, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoroazetidin-1-yl)-(3-propan-2-yl-3,8-diazabicyclo[3.2.1]octan-8-yl)methanone is sourced from PubChem (CID 140929193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).