2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate

C12H12F6O6 — CID 134879491

IUPAC2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate
SMILESCC(O)(c1ccco1)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C12H12F6O6/c1-10(20,7-3-2-4-21-7)8(24-12(16,17)18)9(19)22-5-6-23-11(13,14)15/h2-4,8,20H,5-6H2,1H3
InChIKeyLZGUHDUMGFRNSN-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.47
Rot. Bonds7

About 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate

2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate (PubChem CID 134879491) has the molecular formula C12H12F6O6 and a molecular weight of 366.21 g/mol. Its IUPAC name is 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate.

Molecular Properties

Compound Name2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate
PubChem CID134879491
Molecular FormulaC12H12F6O6
Molecular Weight366.21 g/mol
Exact Mass366.05
IUPAC Name2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate
SMILESCC(O)(c1ccco1)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F
InChIInChI=1S/C12H12F6O6/c1-10(20,7-3-2-4-21-7)8(24-12(16,17)18)9(19)22-5-6-23-11(13,14)15/h2-4,8,20H,5-6H2,1H3
InChIKeyLZGUHDUMGFRNSN-UHFFFAOYSA-N
XLogP2.47
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate?
The IUPAC name of 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate (CID 134879491) is 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate.
What is the SMILES notation for 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate?
The canonical SMILES for 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate is CC(O)(c1ccco1)C(OC(F)(F)F)C(=O)OCCOC(F)(F)F.
What is the InChIKey of 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate?
The InChIKey is LZGUHDUMGFRNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6O6/c1-10(20,7-3-2-4-21-7)8(24-12(16,17)18)9(19)22-5-6-23-11(13,14)15/h2-4,8,20H,5-6H2,1H3.
What are the key properties of 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate?
2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate has a molecular weight of 366.21 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethoxy)ethyl 3-(furan-2-yl)-3-hydroxy-2-(trifluoromethoxy)butanoate is sourced from PubChem (CID 134879491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).