4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid

C11H17F3O4 — CID 55132575

IUPAC4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCOCC1
InChIInChI=1S/C11H17F3O4/c12-11(13,14)8-18-5-1-2-10(9(15)16)3-6-17-7-4-10/h1-8H2,(H,15,16)
InChIKeyLXUDJTPYPMNYQN-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.23
Rot. Bonds6

About 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid

4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid (PubChem CID 55132575) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid
PubChem CID55132575
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCOCC1
InChIInChI=1S/C11H17F3O4/c12-11(13,14)8-18-5-1-2-10(9(15)16)3-6-17-7-4-10/h1-8H2,(H,15,16)
InChIKeyLXUDJTPYPMNYQN-UHFFFAOYSA-N
XLogP2.23
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid (CID 55132575) is 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid is O=C(O)C1(CCCOCC(F)(F)F)CCOCC1.
What is the InChIKey of 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid?
The InChIKey is LXUDJTPYPMNYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c12-11(13,14)8-18-5-1-2-10(9(15)16)3-6-17-7-4-10/h1-8H2,(H,15,16).
What are the key properties of 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid?
4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid has a molecular weight of 270.25 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,2-trifluoroethoxy)propyl]oxane-4-carboxylic acid is sourced from PubChem (CID 55132575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).