2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate

C12H18F6O5 — CID 58781675

IUPAC2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate
SMILESCCC(C)OCCOC(=O)C(OCOC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O5/c1-4-8(2)21-5-6-22-9(19)10(11(13,14)15,12(16,17)18)23-7-20-3/h8H,4-7H2,1-3H3
InChIKeyXCZMIEDJTCOGBF-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.83
Rot. Bonds9

About 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate

2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate (PubChem CID 58781675) has the molecular formula C12H18F6O5 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate
PubChem CID58781675
Molecular FormulaC12H18F6O5
Molecular Weight356.26 g/mol
Exact Mass356.11
IUPAC Name2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate
SMILESCCC(C)OCCOC(=O)C(OCOC)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H18F6O5/c1-4-8(2)21-5-6-22-9(19)10(11(13,14)15,12(16,17)18)23-7-20-3/h8H,4-7H2,1-3H3
InChIKeyXCZMIEDJTCOGBF-UHFFFAOYSA-N
XLogP2.83
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate?
The IUPAC name of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate (CID 58781675) is 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate?
The canonical SMILES for 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate is CCC(C)OCCOC(=O)C(OCOC)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate?
The InChIKey is XCZMIEDJTCOGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F6O5/c1-4-8(2)21-5-6-22-9(19)10(11(13,14)15,12(16,17)18)23-7-20-3/h8H,4-7H2,1-3H3.
What are the key properties of 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate?
2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate has a molecular weight of 356.26 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yloxyethyl 3,3,3-trifluoro-2-(methoxymethoxy)-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 58781675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).