1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate

C8H8F6O4 — CID 118906203

IUPAC1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
SMILESCCCC(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C8H8F6O4/c1-2-3-4(17-5(15)7(9,10)11)18-6(16)8(12,13)14/h4H,2-3H2,1H3
InChIKeyRPRMVQRJIMHFRY-UHFFFAOYSA-N
MW282.14 g/mol
LogP2.32
Rot. Bonds4

About 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate

1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate (PubChem CID 118906203) has the molecular formula C8H8F6O4 and a molecular weight of 282.14 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
PubChem CID118906203
Molecular FormulaC8H8F6O4
Molecular Weight282.14 g/mol
Exact Mass282.03
IUPAC Name1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate
SMILESCCCC(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C8H8F6O4/c1-2-3-4(17-5(15)7(9,10)11)18-6(16)8(12,13)14/h4H,2-3H2,1H3
InChIKeyRPRMVQRJIMHFRY-UHFFFAOYSA-N
XLogP2.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.14
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate (CID 118906203) is 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate is CCCC(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate?
The InChIKey is RPRMVQRJIMHFRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6O4/c1-2-3-4(17-5(15)7(9,10)11)18-6(16)8(12,13)14/h4H,2-3H2,1H3.
What are the key properties of 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate?
1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate has a molecular weight of 282.14 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)oxybutyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 118906203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).