ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate

C10H15F3O4 — CID 167511707

IUPACethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate
SMILESCCOC(=O)CC1CC(O)(C(F)(F)F)CCO1
InChIInChI=1S/C10H15F3O4/c1-2-16-8(14)5-7-6-9(15,3-4-17-7)10(11,12)13/h7,15H,2-6H2,1H3
InChIKeyIQWZLNWFIQOFPN-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.41
Rot. Bonds3

About ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate

ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate (PubChem CID 167511707) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate
PubChem CID167511707
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Nameethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate
SMILESCCOC(=O)CC1CC(O)(C(F)(F)F)CCO1
InChIInChI=1S/C10H15F3O4/c1-2-16-8(14)5-7-6-9(15,3-4-17-7)10(11,12)13/h7,15H,2-6H2,1H3
InChIKeyIQWZLNWFIQOFPN-UHFFFAOYSA-N
XLogP1.41
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate?
The IUPAC name of ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate (CID 167511707) is ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate.
What is the SMILES notation for ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate?
The canonical SMILES for ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate is CCOC(=O)CC1CC(O)(C(F)(F)F)CCO1.
What is the InChIKey of ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate?
The InChIKey is IQWZLNWFIQOFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-2-16-8(14)5-7-6-9(15,3-4-17-7)10(11,12)13/h7,15H,2-6H2,1H3.
What are the key properties of ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate?
ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate has a molecular weight of 256.22 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-hydroxy-4-(trifluoromethyl)oxan-2-yl]acetate is sourced from PubChem (CID 167511707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).