2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate

C12H11F9O6 — CID 91694798

IUPAC2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
SMILESCCC(COC(=O)C(F)(F)F)(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F
InChIInChI=1S/C12H11F9O6/c1-2-9(3-25-6(22)10(13,14)15,4-26-7(23)11(16,17)18)5-27-8(24)12(19,20)21/h2-5H2,1H3
InChIKeyAEKOLUVECIUHSH-UHFFFAOYSA-N
MW422.20 g/mol
LogP2.70
Rot. Bonds7

About 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate

2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate (PubChem CID 91694798) has the molecular formula C12H11F9O6 and a molecular weight of 422.20 g/mol. Its IUPAC name is 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
PubChem CID91694798
Molecular FormulaC12H11F9O6
Molecular Weight422.20 g/mol
Exact Mass422.04
IUPAC Name2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate
SMILESCCC(COC(=O)C(F)(F)F)(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F
InChIInChI=1S/C12H11F9O6/c1-2-9(3-25-6(22)10(13,14)15,4-26-7(23)11(16,17)18)5-27-8(24)12(19,20)21/h2-5H2,1H3
InChIKeyAEKOLUVECIUHSH-UHFFFAOYSA-N
XLogP2.70
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.20
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,2-bis(2,2,3,3,4,4,4-heptafluorobutanoyloxymethyl)butyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91697752
2,2,3,3,3-pentafluoropropyl 2,2,2-trifluoroacetate
CID 23155340
2,2-bis(methylcarbamoyloxymethyl)butyl N-methylcarbamate
CID 59137176
2,2-bis(hydroxymethyl)butyl 2-ethyl-2,3,3,4,4,5,5,6,6,6-decafluorohexanoate
CID 18359401
aminomethyl 2,2,2-trifluoroacetate
CID 59001854
2-ethoxyethyl 2,2,2-trifluoroacetate
CID 71672713
2,2-bis(prop-2-enoyloxymethyl)butyl 2,2-dimethyl-3-prop-2-enoyloxypropanoate
CID 90842874
[2-(acetyloxymethyl)-2-ethylbutyl] 2-methyl-2-sulfanylpropanoate
CID 59676553
2-(2-ethoxyethoxy)ethyl 2,2,2-trifluoroacetate
CID 10799452
octyl 2,2,2-trifluoroacetate
CID 520219
tricosyl 2,2,2-trifluoroacetate
CID 14574257
(2,2-difluoro-2-nitroethyl) 2,2,2-trifluoroacetate
CID 23263184

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate?
The IUPAC name of 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate (CID 91694798) is 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate is CCC(COC(=O)C(F)(F)F)(COC(=O)C(F)(F)F)COC(=O)C(F)(F)F.
What is the InChIKey of 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate?
The InChIKey is AEKOLUVECIUHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F9O6/c1-2-9(3-25-6(22)10(13,14)15,4-26-7(23)11(16,17)18)5-27-8(24)12(19,20)21/h2-5H2,1H3.
What are the key properties of 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate?
2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate has a molecular weight of 422.20 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(2,2,2-trifluoroacetyl)oxymethyl]butyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91694798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).