3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

C8H9F3O5 — CID 67633900

IUPAC3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CCCCO1
InChIInChI=1S/C6H8O3.C2HF3O2/c7-6(8)5-3-1-2-4-9-5;3-2(4,5)1(6)7/h3H,1-2,4H2,(H,7,8);(H,6,7)
InChIKeyJRCXOZCSJDFVDC-UHFFFAOYSA-N
MW242.15 g/mol
LogP1.40
Rot. Bonds1

About 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid

3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 67633900) has the molecular formula C8H9F3O5 and a molecular weight of 242.15 g/mol. Its IUPAC name is 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID67633900
Molecular FormulaC8H9F3O5
Molecular Weight242.15 g/mol
Exact Mass242.04
IUPAC Name3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1=CCCCO1
InChIInChI=1S/C6H8O3.C2HF3O2/c7-6(8)5-3-1-2-4-9-5;3-2(4,5)1(6)7/h3H,1-2,4H2,(H,7,8);(H,6,7)
InChIKeyJRCXOZCSJDFVDC-UHFFFAOYSA-N
XLogP1.40
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,4-dihydro-2H-pyran-6-carboxylic acid
CID 12511667
4-oxo-6-(trifluoromethyl)-4H-pyran-2-carboxylic acid
CID 25917130
4-Oxo-5-(2,2,2-trifluoroethoxy)pyran-2-carboxylic acid
CID 24962610
5-(3-Fluoropropoxy)-4-oxopyran-2-carboxylic acid
CID 24962611
5-(2-Fluoroethoxy)-4-oxopyran-2-carboxylic acid
CID 88594146
2-Acetyloxy-5,5,6,6,6-pentafluorohex-2-enoic acid
CID 88855721
2-Ethoxy-5,5,5-trifluoropent-2-enoic acid
CID 88855724
2-Acetyloxy-5,5,5-trifluoropent-2-enoic acid
CID 88855726
2-Ethoxy-5,5,6,6,6-pentafluorohex-2-enoic acid
CID 88855730
(2,2,2-trifluoroacetyl) 3,4-dihydro-2H-pyran-6-carboxylate
CID 139809239
4H-pyran-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 162317620
2-Hydroxyethyl 2-(trifluoromethoxy)pent-2-enoate
CID 173166390

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid (CID 67633900) is 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1=CCCCO1.
What is the InChIKey of 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is JRCXOZCSJDFVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3.C2HF3O2/c7-6(8)5-3-1-2-4-9-5;3-2(4,5)1(6)7/h3H,1-2,4H2,(H,7,8);(H,6,7).
What are the key properties of 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid?
3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 242.15 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-pyran-6-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67633900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).