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

C11H17F3O4 — CID 55150695

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCCOC1
InChIInChI=1S/C11H17F3O4/c12-11(13,14)8-18-6-2-4-10(9(15)16)3-1-5-17-7-10/h1-8H2,(H,15,16)
InChIKeyAKZPFXRLDVFHJY-UHFFFAOYSA-N
MW270.25 g/mol
LogP2.23
Rot. Bonds6

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

3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid (PubChem CID 55150695) has the molecular formula C11H17F3O4 and a molecular weight of 270.25 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid
PubChem CID55150695
Molecular FormulaC11H17F3O4
Molecular Weight270.25 g/mol
Exact Mass270.11
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCCOC1
InChIInChI=1S/C11H17F3O4/c12-11(13,14)8-18-6-2-4-10(9(15)16)3-1-5-17-7-10/h1-8H2,(H,15,16)
InChIKeyAKZPFXRLDVFHJY-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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Related Compounds

CID 59017679
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CID 85990280
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CID 84767107
CID 84767107
CID 84771489
CID 84771489
CID 84773056
CID 84773056
CID 84777881
CID 84777881
CID 84777882
CID 84777882
CID 84780084
CID 84780084
CID 84780085
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CID 84787304
CID 84787304

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid (CID 55150695) is 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid is O=C(O)C1(CCCOCC(F)(F)F)CCCOC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid?
The InChIKey is AKZPFXRLDVFHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4/c12-11(13,14)8-18-6-2-4-10(9(15)16)3-1-5-17-7-10/h1-8H2,(H,15,16).
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid?
3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-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 3-[3-(2,2,2-trifluoroethoxy)propyl]oxane-3-carboxylic acid is sourced from PubChem (CID 55150695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).