1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone

C12H17F2NO — CID 129349333

IUPAC1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone
SMILESO=C(CC1CC(F)(F)C1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H17F2NO/c13-12(14)5-9(6-12)4-11(16)15-7-8-1-2-10(15)3-8/h8-10H,1-7H2/t8-,10-/m0/s1
InChIKeyOXUSPAKYVBINEE-WPRPVWTQSA-N
MW229.27 g/mol
LogP2.43
Rot. Bonds2

About 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone

1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone (PubChem CID 129349333) has the molecular formula C12H17F2NO and a molecular weight of 229.27 g/mol. Its IUPAC name is 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone.

Molecular Properties

Compound Name1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone
PubChem CID129349333
Molecular FormulaC12H17F2NO
Molecular Weight229.27 g/mol
Exact Mass229.13
IUPAC Name1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone
SMILESO=C(CC1CC(F)(F)C1)N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C12H17F2NO/c13-12(14)5-9(6-12)4-11(16)15-7-8-1-2-10(15)3-8/h8-10H,1-7H2/t8-,10-/m0/s1
InChIKeyOXUSPAKYVBINEE-WPRPVWTQSA-N
XLogP2.43
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.27
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone?
The IUPAC name of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone (CID 129349333) is 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone.
What is the SMILES notation for 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone?
The canonical SMILES for 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone is O=C(CC1CC(F)(F)C1)N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone?
The InChIKey is OXUSPAKYVBINEE-WPRPVWTQSA-N. The full InChI is InChI=1S/C12H17F2NO/c13-12(14)5-9(6-12)4-11(16)15-7-8-1-2-10(15)3-8/h8-10H,1-7H2/t8-,10-/m0/s1.
What are the key properties of 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone?
1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone has a molecular weight of 229.27 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-2-(3,3-difluorocyclobutyl)ethanone is sourced from PubChem (CID 129349333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).