6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one

C16H13F3O2 — CID 135067456

IUPAC6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one
SMILESO=C1C=C2C(c3ccc(C(F)(F)F)cc3)C3CCC2(C3)O1
InChIInChI=1S/C16H13F3O2/c17-16(18,19)11-3-1-9(2-4-11)14-10-5-6-15(8-10)12(14)7-13(20)21-15/h1-4,7,10,14H,5-6,8H2
InChIKeyBOARYKNAWWBQRV-UHFFFAOYSA-N
MW294.27 g/mol
LogP3.82
Rot. Bonds1

About 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one

6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one (PubChem CID 135067456) has the molecular formula C16H13F3O2 and a molecular weight of 294.27 g/mol. Its IUPAC name is 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one.

Molecular Properties

Compound Name6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one
PubChem CID135067456
Molecular FormulaC16H13F3O2
Molecular Weight294.27 g/mol
Exact Mass294.09
IUPAC Name6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one
SMILESO=C1C=C2C(c3ccc(C(F)(F)F)cc3)C3CCC2(C3)O1
InChIInChI=1S/C16H13F3O2/c17-16(18,19)11-3-1-9(2-4-11)14-10-5-6-15(8-10)12(14)7-13(20)21-15/h1-4,7,10,14H,5-6,8H2
InChIKeyBOARYKNAWWBQRV-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[1-(2-Bicyclo[2.2.1]heptanyl)-1-[4-(trifluoromethyl)phenyl]ethyl] 2-methylprop-2-enoate
CID 89477195
(3-Deuterio-2-phenyl-2-bicyclo[2.2.1]heptanyl) 2,2,2-trifluoroacetate
CID 91257397
[(1R,2S,4S)-2-[4-(trifluoromethyl)phenyl]-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 101229534
[(1R,2S,4S)-2-phenyl-2-bicyclo[2.2.1]heptanyl] 2,2,2-trifluoroacetate
CID 101628723

Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one?
The IUPAC name of 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one (CID 135067456) is 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one.
What is the SMILES notation for 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one?
The canonical SMILES for 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one is O=C1C=C2C(c3ccc(C(F)(F)F)cc3)C3CCC2(C3)O1.
What is the InChIKey of 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one?
The InChIKey is BOARYKNAWWBQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3O2/c17-16(18,19)11-3-1-9(2-4-11)14-10-5-6-15(8-10)12(14)7-13(20)21-15/h1-4,7,10,14H,5-6,8H2.
What are the key properties of 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one?
6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one has a molecular weight of 294.27 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethyl)phenyl]-2-oxatricyclo[5.2.1.01,5]dec-4-en-3-one is sourced from PubChem (CID 135067456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).