6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane

C9H8F6O — CID 19013692

IUPAC6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESFC(F)(F)C1(C(F)(F)F)CC2CC1C1OC21
InChIInChI=1S/C9H8F6O/c10-8(11,12)7(9(13,14)15)2-3-1-4(7)6-5(3)16-6/h3-6H,1-2H2
InChIKeyQJTOWWKQCQLMSR-UHFFFAOYSA-N
MW246.15 g/mol
LogP2.90
Rot. Bonds

About 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane

6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane (PubChem CID 19013692) has the molecular formula C9H8F6O and a molecular weight of 246.15 g/mol. Its IUPAC name is 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane.

Molecular Properties

Compound Name6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane
PubChem CID19013692
Molecular FormulaC9H8F6O
Molecular Weight246.15 g/mol
Exact Mass246.05
IUPAC Name6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane
SMILESFC(F)(F)C1(C(F)(F)F)CC2CC1C1OC21
InChIInChI=1S/C9H8F6O/c10-8(11,12)7(9(13,14)15)2-3-1-4(7)6-5(3)16-6/h3-6H,1-2H2
InChIKeyQJTOWWKQCQLMSR-UHFFFAOYSA-N
XLogP2.90
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,3,3,4,4,5,5,6-Octafluoro-9-oxatetracyclo[5.3.1.02,6.08,10]undecane
CID 12040133
2,3-Epoxy-5-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)bicyclo[2.2.1]heptane
CID 19013691
2,3-Epoxy-5,6,6-trifluoro-5-(trifluoromethyl)bicyclo[2.2.1]heptane
CID 19013693
6-(3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyl)-3-oxatricyclo[3.2.1.02,4]octane
CID 19013694
2,3-Epoxy-5-(perfluorooctyl)bicyclo[2.2.1]heptane
CID 19013695
2,3-Epoxy-5-(perfluorohexyl)bicyclo[2.2.1]heptane
CID 19013696
1,1,1,3,3,3-Hexafluoro-2-(3-oxatricyclo[3.2.1.02,4]octan-6-ylmethyl)propan-2-ol
CID 20826539
2,3,3,4,5,5,6-Heptafluoro-4-methyl-9-oxatetracyclo[5.3.1.02,6.08,10]undecane
CID 22088754
5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-Hexadecafluorononoxy)-2,3-dimethylbicyclo[2.2.1]heptane
CID 57940005
2,3-Dimethyl-5-(2,2,3,3,4,4,5,5-octafluoropentoxy)bicyclo[2.2.1]heptane
CID 57940022
2-[(2-Methylpropan-2-yl)oxy]-5-(1,1,2,2-tetrafluoroethyl)bicyclo[2.2.1]heptane
CID 58436012
2,3-Dimethyl-5-(2,2,3,3,4,4,6,6,7,7,8,8,9,9-tetradecafluorononoxy)bicyclo[2.2.1]heptane
CID 59126170

Frequently Asked Questions

What is the IUPAC name of 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
The IUPAC name of 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane (CID 19013692) is 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane.
What is the SMILES notation for 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
The canonical SMILES for 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane is FC(F)(F)C1(C(F)(F)F)CC2CC1C1OC21.
What is the InChIKey of 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
The InChIKey is QJTOWWKQCQLMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F6O/c10-8(11,12)7(9(13,14)15)2-3-1-4(7)6-5(3)16-6/h3-6H,1-2H2.
What are the key properties of 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane?
6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane has a molecular weight of 246.15 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-bis(trifluoromethyl)-3-oxatricyclo[3.2.1.02,4]octane is sourced from PubChem (CID 19013692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).