8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane

C12H19F3O2 — CID 53252711

IUPAC8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)CCCC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3O2/c13-12(14,15)5-1-2-10-3-6-11(7-4-10)16-8-9-17-11/h10H,1-9H2
InChIKeyJMTIXTVAORAXQL-UHFFFAOYSA-N
MW252.28 g/mol
LogP3.65
Rot. Bonds3

About 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane

8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane (PubChem CID 53252711) has the molecular formula C12H19F3O2 and a molecular weight of 252.28 g/mol. Its IUPAC name is 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane
PubChem CID53252711
Molecular FormulaC12H19F3O2
Molecular Weight252.28 g/mol
Exact Mass252.13
IUPAC Name8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane
SMILESFC(F)(F)CCCC1CCC2(CC1)OCCO2
InChIInChI=1S/C12H19F3O2/c13-12(14,15)5-1-2-10-3-6-11(7-4-10)16-8-9-17-11/h10H,1-9H2
InChIKeyJMTIXTVAORAXQL-UHFFFAOYSA-N
XLogP3.65
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane?
The IUPAC name of 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane (CID 53252711) is 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane is FC(F)(F)CCCC1CCC2(CC1)OCCO2.
What is the InChIKey of 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane?
The InChIKey is JMTIXTVAORAXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O2/c13-12(14,15)5-1-2-10-3-6-11(7-4-10)16-8-9-17-11/h10H,1-9H2.
What are the key properties of 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane?
8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane has a molecular weight of 252.28 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4,4,4-trifluorobutyl)-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 53252711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).