4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid

C8H7F3O5 — CID 162317620

IUPAC4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CCC=CO1
InChIInChI=1S/C6H6O3.C2HF3O2/c7-6(8)5-3-1-2-4-9-5;3-2(4,5)1(6)7/h2-4H,1H2,(H,7,8);(H,6,7)
InChIKeyXXTIBKDZSDWDRN-UHFFFAOYSA-N
MW240.13 g/mol
LogP1.52
Rot. Bonds1

About 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid

4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 162317620) has the molecular formula C8H7F3O5 and a molecular weight of 240.13 g/mol. Its IUPAC name is 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID162317620
Molecular FormulaC8H7F3O5
Molecular Weight240.13 g/mol
Exact Mass240.02
IUPAC Name4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CCC=CO1
InChIInChI=1S/C6H6O3.C2HF3O2/c7-6(8)5-3-1-2-4-9-5;3-2(4,5)1(6)7/h2-4H,1H2,(H,7,8);(H,6,7)
InChIKeyXXTIBKDZSDWDRN-UHFFFAOYSA-N
XLogP1.52
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.13
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 162317620) is 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=CCC=CO1.
What is the InChIKey of 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XXTIBKDZSDWDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O3.C2HF3O2/c7-6(8)5-3-1-2-4-9-5;3-2(4,5)1(6)7/h2-4H,1H2,(H,7,8);(H,6,7).
What are the key properties of 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid?
4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 240.13 g/mol, XLogP of 1.52, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162317620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).