3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane

C9H15F2N — CID 126580769

IUPAC3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane
SMILESCCC(C)N1CC2C(C1)C2(F)F
InChIInChI=1S/C9H15F2N/c1-3-6(2)12-4-7-8(5-12)9(7,10)11/h6-8H,3-5H2,1-2H3
InChIKeyAFNHXXHKRHOLGG-UHFFFAOYSA-N
MW175.22 g/mol
LogP1.98
Rot. Bonds2

About 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane

3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane (PubChem CID 126580769) has the molecular formula C9H15F2N and a molecular weight of 175.22 g/mol. Its IUPAC name is 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane
PubChem CID126580769
Molecular FormulaC9H15F2N
Molecular Weight175.22 g/mol
Exact Mass175.12
IUPAC Name3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane
SMILESCCC(C)N1CC2C(C1)C2(F)F
InChIInChI=1S/C9H15F2N/c1-3-6(2)12-4-7-8(5-12)9(7,10)11/h6-8H,3-5H2,1-2H3
InChIKeyAFNHXXHKRHOLGG-UHFFFAOYSA-N
XLogP1.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane (CID 126580769) is 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane is CCC(C)N1CC2C(C1)C2(F)F.
What is the InChIKey of 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
The InChIKey is AFNHXXHKRHOLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2N/c1-3-6(2)12-4-7-8(5-12)9(7,10)11/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane?
3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane has a molecular weight of 175.22 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-6,6-difluoro-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 126580769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).