ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate

C11H17F3O4 — CID 22913173

IUPACethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate
SMILESCCOC(=O)C(C(F)(F)F)C1(OC)CCOCC1
InChIInChI=1S/C11H17F3O4/c1-3-18-9(15)8(11(12,13)14)10(16-2)4-6-17-7-5-10/h8H,3-7H2,1-2H3
InChIKeyKCQMOYWBRSSFLR-UHFFFAOYSA-N
MW270.25 g/mol
LogP1.92
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate

ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate (PubChem CID 22913173) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate
PubChem CID22913173
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Nameethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate
SMILESCCOC(=O)C(C(F)(F)F)C1(OC)CCOCC1
InChIInChI=1S/C11H17F3O4/c1-3-18-9(15)8(11(12,13)14)10(16-2)4-6-17-7-5-10/h8H,3-7H2,1-2H3
InChIKeyKCQMOYWBRSSFLR-UHFFFAOYSA-N
XLogP1.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate (CID 22913173) is ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate is CCOC(=O)C(C(F)(F)F)C1(OC)CCOCC1.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate?
The InChIKey is KCQMOYWBRSSFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c1-3-18-9(15)8(11(12,13)14)10(16-2)4-6-17-7-5-10/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate?
ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate has a molecular weight of 270.25 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate is sourced from PubChem (CID 22913173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).