ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate

C10H15F3O4 — CID 22913388

IUPACethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
SMILESCCOC(=O)C(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-2-15-9(14)8(10(11,12)13)17-7-5-3-4-6-16-7/h7-8H,2-6H2,1H3
InChIKeyZNNKMXNRORIPAE-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.02
Rot. Bonds4

About ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate

ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate (PubChem CID 22913388) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
PubChem CID22913388
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Nameethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate
SMILESCCOC(=O)C(OC1CCCCO1)C(F)(F)F
InChIInChI=1S/C10H15F3O4/c1-2-15-9(14)8(10(11,12)13)17-7-5-3-4-6-16-7/h7-8H,2-6H2,1H3
InChIKeyZNNKMXNRORIPAE-UHFFFAOYSA-N
XLogP2.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate (CID 22913388) is ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate is CCOC(=O)C(OC1CCCCO1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate?
The InChIKey is ZNNKMXNRORIPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c1-2-15-9(14)8(10(11,12)13)17-7-5-3-4-6-16-7/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate?
ethyl 3,3,3-trifluoro-2-(oxan-2-yloxy)propanoate has a molecular weight of 256.22 g/mol, XLogP of 2.02, 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-(oxan-2-yloxy)propanoate is sourced from PubChem (CID 22913388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).