7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one

C12H19F2NO — CID 167425006

IUPAC7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)CC1CC2(CC(F)(F)C2)NC1=O
InChIInChI=1S/C12H19F2NO/c1-10(2,3)4-8-5-11(15-9(8)16)6-12(13,14)7-11/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyACSHQXNEBXCLPQ-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.73
Rot. Bonds1

About 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one

7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one (PubChem CID 167425006) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one
PubChem CID167425006
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one
SMILESCC(C)(C)CC1CC2(CC(F)(F)C2)NC1=O
InChIInChI=1S/C12H19F2NO/c1-10(2,3)4-8-5-11(15-9(8)16)6-12(13,14)7-11/h8H,4-7H2,1-3H3,(H,15,16)
InChIKeyACSHQXNEBXCLPQ-UHFFFAOYSA-N
XLogP2.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one (CID 167425006) is 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one is CC(C)(C)CC1CC2(CC(F)(F)C2)NC1=O.
What is the InChIKey of 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one?
The InChIKey is ACSHQXNEBXCLPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-10(2,3)4-8-5-11(15-9(8)16)6-12(13,14)7-11/h8H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one?
7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one has a molecular weight of 231.29 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-2,2-difluoro-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 167425006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).