2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene

C12H8F12O — CID 149457379

IUPAC2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene
SMILESCC1(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C2C=CC1(C(F)(F)F)C2
InChIInChI=1S/C12H8F12O/c1-6(9(13,14)15)7(10(16,17)18)3-2-5(4-7)8(25-6,11(19,20)21)12(22,23)24/h2-3,5H,4H2,1H3
InChIKeyYYVGEHHIVKJPRR-UHFFFAOYSA-N
MW396.17 g/mol
LogP5.33
Rot. Bonds

About 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene

2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene (PubChem CID 149457379) has the molecular formula C12H8F12O and a molecular weight of 396.17 g/mol. Its IUPAC name is 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene.

Molecular Properties

Compound Name2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene
PubChem CID149457379
Molecular FormulaC12H8F12O
Molecular Weight396.17 g/mol
Exact Mass396.04
IUPAC Name2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene
SMILESCC1(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C2C=CC1(C(F)(F)F)C2
InChIInChI=1S/C12H8F12O/c1-6(9(13,14)15)7(10(16,17)18)3-2-5(4-7)8(25-6,11(19,20)21)12(22,23)24/h2-3,5H,4H2,1H3
InChIKeyYYVGEHHIVKJPRR-UHFFFAOYSA-N
XLogP5.33
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.17
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene?
The IUPAC name of 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene (CID 149457379) is 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene.
What is the SMILES notation for 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene?
The canonical SMILES for 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene is CC1(C(F)(F)F)OC(C(F)(F)F)(C(F)(F)F)C2C=CC1(C(F)(F)F)C2.
What is the InChIKey of 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene?
The InChIKey is YYVGEHHIVKJPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F12O/c1-6(9(13,14)15)7(10(16,17)18)3-2-5(4-7)8(25-6,11(19,20)21)12(22,23)24/h2-3,5H,4H2,1H3.
What are the key properties of 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene?
2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene has a molecular weight of 396.17 g/mol, XLogP of 5.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,2,4,4-tetrakis(trifluoromethyl)-3-oxabicyclo[3.2.1]oct-6-ene is sourced from PubChem (CID 149457379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).