oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid

C7H9F3O5 — CID 69364506

IUPACoxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCOC1
InChIInChI=1S/C5H8O3.C2HF3O2/c6-5(7)4-1-2-8-3-4;3-2(4,5)1(6)7/h4H,1-3H2,(H,6,7);(H,6,7)
InChIKeyNHTGMBXTNFPHMV-UHFFFAOYSA-N
MW230.14 g/mol
LogP0.74
Rot. Bonds1

About oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid

oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 69364506) has the molecular formula C7H9F3O5 and a molecular weight of 230.14 g/mol. Its IUPAC name is oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameoxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID69364506
Molecular FormulaC7H9F3O5
Molecular Weight230.14 g/mol
Exact Mass230.04
IUPAC Nameoxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCOC1
InChIInChI=1S/C5H8O3.C2HF3O2/c6-5(7)4-1-2-8-3-4;3-2(4,5)1(6)7/h4H,1-3H2,(H,6,7);(H,6,7)
InChIKeyNHTGMBXTNFPHMV-UHFFFAOYSA-N
XLogP0.74
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.14
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 69364506) is oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCOC1.
What is the InChIKey of oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NHTGMBXTNFPHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O3.C2HF3O2/c6-5(7)4-1-2-8-3-4;3-2(4,5)1(6)7/h4H,1-3H2,(H,6,7);(H,6,7).
What are the key properties of oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid?
oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 230.14 g/mol, XLogP of 0.74, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxolane-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69364506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).