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

C10H15F3O4 — CID 62740630

IUPAC3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCOC1
InChIInChI=1S/C10H15F3O4/c11-10(12,13)7-16-4-1-2-9(8(14)15)3-5-17-6-9/h1-7H2,(H,14,15)
InChIKeyBARTUDMNCISLMF-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.84
Rot. Bonds6

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

3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid (PubChem CID 62740630) has the molecular formula C10H15F3O4 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid
PubChem CID62740630
Molecular FormulaC10H15F3O4
Molecular Weight256.22 g/mol
Exact Mass256.09
IUPAC Name3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid
SMILESO=C(O)C1(CCCOCC(F)(F)F)CCOC1
InChIInChI=1S/C10H15F3O4/c11-10(12,13)7-16-4-1-2-9(8(14)15)3-5-17-6-9/h1-7H2,(H,14,15)
InChIKeyBARTUDMNCISLMF-UHFFFAOYSA-N
XLogP1.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.84
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 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid?
The IUPAC name of 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid (CID 62740630) is 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid is O=C(O)C1(CCCOCC(F)(F)F)CCOC1.
What is the InChIKey of 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid?
The InChIKey is BARTUDMNCISLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O4/c11-10(12,13)7-16-4-1-2-9(8(14)15)3-5-17-6-9/h1-7H2,(H,14,15).
What are the key properties of 3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid?
3-[3-(2,2,2-trifluoroethoxy)propyl]oxolane-3-carboxylic acid has a molecular weight of 256.22 g/mol, XLogP of 1.84, 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]oxolane-3-carboxylic acid is sourced from PubChem (CID 62740630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).