bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)

C12H16F6O4 — CID 87462470

IUPACbicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CC2CCC1CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14.2C2HF3O2/c1-2-8-5-3-7(1)4-6-8;2*3-2(4,5)1(6)7/h7-8H,1-6H2;2*(H,6,7)
InChIKeyHWGTZDYQYPYWRC-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.85
Rot. Bonds

About bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)

bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87462470) has the molecular formula C12H16F6O4 and a molecular weight of 338.24 g/mol. Its IUPAC name is bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
PubChem CID87462470
Molecular FormulaC12H16F6O4
Molecular Weight338.24 g/mol
Exact Mass338.10
IUPAC Namebicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)
SMILESC1CC2CCC1CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C8H14.2C2HF3O2/c1-2-8-5-3-7(1)4-6-8;2*3-2(4,5)1(6)7/h7-8H,1-6H2;2*(H,6,7)
InChIKeyHWGTZDYQYPYWRC-UHFFFAOYSA-N
XLogP3.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropanamine;bis(2,2,2-trifluoroacetic acid)
CID 162300046
cyclohexane-1,4-diamine;2,2,2-trifluoroacetic acid
CID 68531631
azane;tris(2,2,2-trifluoroacetic acid)
CID 175976837
erbium;tris(2,2,2-trifluoroacetic acid)
CID 118855690
azane;pentakis(2,2,2-trifluoroacetic acid)
CID 174693543
2,2,2-trifluoroacetic acid;trihydrofluoride
CID 171927516
CID 85392225
CID 85392225
sulfanium 2,2,2-trifluoroacetic acid
CID 158048002
cyclopentanol;2,2,2-trifluoroacetic acid
CID 175723828
oxophosphanium;2,2,2-trifluoroacetic acid
CID 175810301
magnesium;hydride;tris(2,2,2-trifluoroacetic acid)
CID 173424393
magnesium;hydride;bis(2,2,2-trifluoroacetic acid)
CID 173420344

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid) (CID 87462470) is bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid) is C1CC2CCC1CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is HWGTZDYQYPYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14.2C2HF3O2/c1-2-8-5-3-7(1)4-6-8;2*3-2(4,5)1(6)7/h7-8H,1-6H2;2*(H,6,7).
What are the key properties of bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid)?
bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 338.24 g/mol, XLogP of 3.85, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.2]octane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87462470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).