2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate

C9H12F6O5 — CID 134879317

IUPAC2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
SMILESCC(C)(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H12F6O5/c1-7(2,17)5(20-9(13,14)15)6(16)18-3-4-19-8(10,11)12/h5,17H,3-4H2,1-2H3
InChIKeyNMYJSTRMVVODLY-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.74
Rot. Bonds6

About 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate

2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate (PubChem CID 134879317) has the molecular formula C9H12F6O5 and a molecular weight of 314.18 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
PubChem CID134879317
Molecular FormulaC9H12F6O5
Molecular Weight314.18 g/mol
Exact Mass314.06
IUPAC Name2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
SMILESCC(C)(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C9H12F6O5/c1-7(2,17)5(20-9(13,14)15)6(16)18-3-4-19-8(10,11)12/h5,17H,3-4H2,1-2H3
InChIKeyNMYJSTRMVVODLY-UHFFFAOYSA-N
XLogP1.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate (CID 134879317) is 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate is CC(C)(O)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate?
The InChIKey is NMYJSTRMVVODLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O5/c1-7(2,17)5(20-9(13,14)15)6(16)18-3-4-19-8(10,11)12/h5,17H,3-4H2,1-2H3.
What are the key properties of 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate?
2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate has a molecular weight of 314.18 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate is sourced from PubChem (CID 134879317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).