1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one

C16H17FO2 — CID 68926671

IUPAC1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one
SMILESCCC(=O)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2
InChIInChI=1S/C16H17FO2/c1-2-14(18)16-13(9-12-7-8-15(16)19-12)10-3-5-11(17)6-4-10/h3-6,12,15H,2,7-9H2,1H3/t12?,15-/m0/s1
InChIKeyURHAHMPYBKKGAL-CVRLYYSRSA-N
MW260.31 g/mol
LogP3.51
Rot. Bonds3

About 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one

1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one (PubChem CID 68926671) has the molecular formula C16H17FO2 and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one
PubChem CID68926671
Molecular FormulaC16H17FO2
Molecular Weight260.31 g/mol
Exact Mass260.12
IUPAC Name1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one
SMILESCCC(=O)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2
InChIInChI=1S/C16H17FO2/c1-2-14(18)16-13(9-12-7-8-15(16)19-12)10-3-5-11(17)6-4-10/h3-6,12,15H,2,7-9H2,1H3/t12?,15-/m0/s1
InChIKeyURHAHMPYBKKGAL-CVRLYYSRSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one?
The IUPAC name of 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one (CID 68926671) is 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one.
What is the SMILES notation for 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one?
The canonical SMILES for 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one is CCC(=O)C1=C(c2ccc(F)cc2)CC2CC[C@@H]1O2.
What is the InChIKey of 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one?
The InChIKey is URHAHMPYBKKGAL-CVRLYYSRSA-N. The full InChI is InChI=1S/C16H17FO2/c1-2-14(18)16-13(9-12-7-8-15(16)19-12)10-3-5-11(17)6-4-10/h3-6,12,15H,2,7-9H2,1H3/t12?,15-/m0/s1.
What are the key properties of 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one?
1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one has a molecular weight of 260.31 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-(4-fluorophenyl)-8-oxabicyclo[3.2.1]oct-2-en-2-yl]propan-1-one is sourced from PubChem (CID 68926671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).