3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol

C13H23F2NO — CID 165179475

IUPAC3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol
SMILESCC(C)(C)N1CC2C(C)(C)C2(C(C)(F)F)C1O
InChIInChI=1S/C13H23F2NO/c1-10(2,3)16-7-8-11(4,5)13(8,9(16)17)12(6,14)15/h8-9,17H,7H2,1-6H3
InChIKeyJNCYHYATJJTVRK-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.72
Rot. Bonds1

About 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol

3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol (PubChem CID 165179475) has the molecular formula C13H23F2NO and a molecular weight of 247.33 g/mol. Its IUPAC name is 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol.

Molecular Properties

Compound Name3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol
PubChem CID165179475
Molecular FormulaC13H23F2NO
Molecular Weight247.33 g/mol
Exact Mass247.17
IUPAC Name3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol
SMILESCC(C)(C)N1CC2C(C)(C)C2(C(C)(F)F)C1O
InChIInChI=1S/C13H23F2NO/c1-10(2,3)16-7-8-11(4,5)13(8,9(16)17)12(6,14)15/h8-9,17H,7H2,1-6H3
InChIKeyJNCYHYATJJTVRK-UHFFFAOYSA-N
XLogP2.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol?
The IUPAC name of 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol (CID 165179475) is 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol.
What is the SMILES notation for 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol?
The canonical SMILES for 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol is CC(C)(C)N1CC2C(C)(C)C2(C(C)(F)F)C1O.
What is the InChIKey of 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol?
The InChIKey is JNCYHYATJJTVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NO/c1-10(2,3)16-7-8-11(4,5)13(8,9(16)17)12(6,14)15/h8-9,17H,7H2,1-6H3.
What are the key properties of 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol?
3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol has a molecular weight of 247.33 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-ol is sourced from PubChem (CID 165179475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).