1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one

C12H17F3O2 — CID 66366391

IUPAC1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one
SMILESO=C1CC(OCC(F)(F)F)C12CCCCCC2
InChIInChI=1S/C12H17F3O2/c13-12(14,15)8-17-10-7-9(16)11(10)5-3-1-2-4-6-11/h10H,1-8H2
InChIKeyCRZWNSUMZPVEGZ-UHFFFAOYSA-N
MW250.26 g/mol
LogP3.25
Rot. Bonds2

About 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one

1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one (PubChem CID 66366391) has the molecular formula C12H17F3O2 and a molecular weight of 250.26 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one
PubChem CID66366391
Molecular FormulaC12H17F3O2
Molecular Weight250.26 g/mol
Exact Mass250.12
IUPAC Name1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one
SMILESO=C1CC(OCC(F)(F)F)C12CCCCCC2
InChIInChI=1S/C12H17F3O2/c13-12(14,15)8-17-10-7-9(16)11(10)5-3-1-2-4-6-11/h10H,1-8H2
InChIKeyCRZWNSUMZPVEGZ-UHFFFAOYSA-N
XLogP3.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one?
The IUPAC name of 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one (CID 66366391) is 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one.
What is the SMILES notation for 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one?
The canonical SMILES for 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one is O=C1CC(OCC(F)(F)F)C12CCCCCC2.
What is the InChIKey of 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one?
The InChIKey is CRZWNSUMZPVEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O2/c13-12(14,15)8-17-10-7-9(16)11(10)5-3-1-2-4-6-11/h10H,1-8H2.
What are the key properties of 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one?
1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one has a molecular weight of 250.26 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroethoxy)spiro[3.6]decan-3-one is sourced from PubChem (CID 66366391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).