1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one

C21H25F5O2 — CID 91165289

IUPAC1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CCC1CC2C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H25F5O2/c1-2-6-14(13-7-4-3-5-8-13)12-17(27)19-15-9-10-18(28-19)16(11-15)20(22,23)21(24,25)26/h3-5,7-8,14-16,18-19H,2,6,9-12H2,1H3
InChIKeyGCGKXFOQWDOLBQ-UHFFFAOYSA-N
MW404.42 g/mol
LogP5.91
Rot. Bonds7

About 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one

1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one (PubChem CID 91165289) has the molecular formula C21H25F5O2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
PubChem CID91165289
Molecular FormulaC21H25F5O2
Molecular Weight404.42 g/mol
Exact Mass404.18
IUPAC Name1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CCC1CC2C(F)(F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C21H25F5O2/c1-2-6-14(13-7-4-3-5-8-13)12-17(27)19-15-9-10-18(28-19)16(11-15)20(22,23)21(24,25)26/h3-5,7-8,14-16,18-19H,2,6,9-12H2,1H3
InChIKeyGCGKXFOQWDOLBQ-UHFFFAOYSA-N
XLogP5.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.42
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The IUPAC name of 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one (CID 91165289) is 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one.
What is the SMILES notation for 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The canonical SMILES for 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CCC1CC2C(F)(F)C(F)(F)F)c1ccccc1.
What is the InChIKey of 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
The InChIKey is GCGKXFOQWDOLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F5O2/c1-2-6-14(13-7-4-3-5-8-13)12-17(27)19-15-9-10-18(28-19)16(11-15)20(22,23)21(24,25)26/h3-5,7-8,14-16,18-19H,2,6,9-12H2,1H3.
What are the key properties of 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one?
1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one has a molecular weight of 404.42 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1,2,2,2-pentafluoroethyl)-2-oxabicyclo[2.2.2]octan-3-yl]-3-phenylhexan-1-one is sourced from PubChem (CID 91165289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).