1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one

C11H13F5O4 — CID 69364705

IUPAC1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C1(O)CCC2OCCOC2C1
InChIInChI=1S/C11H13F5O4/c12-10(13,8(17)11(14,15)16)9(18)2-1-6-7(5-9)20-4-3-19-6/h6-7,18H,1-5H2
InChIKeyOOOMPONPBZEKKG-UHFFFAOYSA-N
MW304.21 g/mol
LogP1.45
Rot. Bonds2

About 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one

1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one (PubChem CID 69364705) has the molecular formula C11H13F5O4 and a molecular weight of 304.21 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one
PubChem CID69364705
Molecular FormulaC11H13F5O4
Molecular Weight304.21 g/mol
Exact Mass304.07
IUPAC Name1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C1(O)CCC2OCCOC2C1
InChIInChI=1S/C11H13F5O4/c12-10(13,8(17)11(14,15)16)9(18)2-1-6-7(5-9)20-4-3-19-6/h6-7,18H,1-5H2
InChIKeyOOOMPONPBZEKKG-UHFFFAOYSA-N
XLogP1.45
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one (CID 69364705) is 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one is O=C(C(F)(F)F)C(F)(F)C1(O)CCC2OCCOC2C1.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one?
The InChIKey is OOOMPONPBZEKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F5O4/c12-10(13,8(17)11(14,15)16)9(18)2-1-6-7(5-9)20-4-3-19-6/h6-7,18H,1-5H2.
What are the key properties of 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one?
1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one has a molecular weight of 304.21 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one is sourced from PubChem (CID 69364705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).