1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one

C12H19F2NO3 — CID 130605095

IUPAC1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one
SMILESCC(C(=O)N1CCCC2(C1)OCCO2)C(C)(F)F
InChIInChI=1S/C12H19F2NO3/c1-9(11(2,13)14)10(16)15-5-3-4-12(8-15)17-6-7-18-12/h9H,3-8H2,1-2H3
InChIKeyFIXJWFULMLMMDP-UHFFFAOYSA-N
MW263.28 g/mol
LogP1.64
Rot. Bonds2

About 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one

1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one (PubChem CID 130605095) has the molecular formula C12H19F2NO3 and a molecular weight of 263.28 g/mol. Its IUPAC name is 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one
PubChem CID130605095
Molecular FormulaC12H19F2NO3
Molecular Weight263.28 g/mol
Exact Mass263.13
IUPAC Name1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one
SMILESCC(C(=O)N1CCCC2(C1)OCCO2)C(C)(F)F
InChIInChI=1S/C12H19F2NO3/c1-9(11(2,13)14)10(16)15-5-3-4-12(8-15)17-6-7-18-12/h9H,3-8H2,1-2H3
InChIKeyFIXJWFULMLMMDP-UHFFFAOYSA-N
XLogP1.64
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one?
The IUPAC name of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one (CID 130605095) is 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one.
What is the SMILES notation for 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one?
The canonical SMILES for 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one is CC(C(=O)N1CCCC2(C1)OCCO2)C(C)(F)F.
What is the InChIKey of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one?
The InChIKey is FIXJWFULMLMMDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO3/c1-9(11(2,13)14)10(16)15-5-3-4-12(8-15)17-6-7-18-12/h9H,3-8H2,1-2H3.
What are the key properties of 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one?
1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one has a molecular weight of 263.28 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxa-9-azaspiro[4.5]decan-9-yl)-3,3-difluoro-2-methylbutan-1-one is sourced from PubChem (CID 130605095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).