1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one

C19H16F2O2 — CID 146168497

IUPAC1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one
SMILESO=C(CC[C@@H]1C[C@@H]2O[C@H]1c1ccccc12)c1cc(F)cc(F)c1
InChIInChI=1S/C19H16F2O2/c20-13-7-12(8-14(21)10-13)17(22)6-5-11-9-18-15-3-1-2-4-16(15)19(11)23-18/h1-4,7-8,10-11,18-19H,5-6,9H2/t11-,18+,19-/m1/s1
InChIKeyRXMMHZOQTRVYOQ-RIPJAXHCSA-N
MW314.33 g/mol
LogP4.76
Rot. Bonds4

About 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one

1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one (PubChem CID 146168497) has the molecular formula C19H16F2O2 and a molecular weight of 314.33 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one
PubChem CID146168497
Molecular FormulaC19H16F2O2
Molecular Weight314.33 g/mol
Exact Mass314.11
IUPAC Name1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one
SMILESO=C(CC[C@@H]1C[C@@H]2O[C@H]1c1ccccc12)c1cc(F)cc(F)c1
InChIInChI=1S/C19H16F2O2/c20-13-7-12(8-14(21)10-13)17(22)6-5-11-9-18-15-3-1-2-4-16(15)19(11)23-18/h1-4,7-8,10-11,18-19H,5-6,9H2/t11-,18+,19-/m1/s1
InChIKeyRXMMHZOQTRVYOQ-RIPJAXHCSA-N
XLogP4.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one?
The IUPAC name of 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one (CID 146168497) is 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one.
What is the SMILES notation for 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one?
The canonical SMILES for 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one is O=C(CC[C@@H]1C[C@@H]2O[C@H]1c1ccccc12)c1cc(F)cc(F)c1.
What is the InChIKey of 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one?
The InChIKey is RXMMHZOQTRVYOQ-RIPJAXHCSA-N. The full InChI is InChI=1S/C19H16F2O2/c20-13-7-12(8-14(21)10-13)17(22)6-5-11-9-18-15-3-1-2-4-16(15)19(11)23-18/h1-4,7-8,10-11,18-19H,5-6,9H2/t11-,18+,19-/m1/s1.
What are the key properties of 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one?
1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one has a molecular weight of 314.33 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-3-[(1S,8R,9R)-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-trien-9-yl]propan-1-one is sourced from PubChem (CID 146168497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).