2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid

C9H4F12O5 — CID 163957329

IUPAC2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid
SMILESCC1(F)OC(F)(F)C(F)(C(F)(F)F)OC1(F)OC(F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H4F12O5/c1-3(10)9(21,25-4(11,2(22)23)6(13,14)15)26-5(12,7(16,17)18)8(19,20)24-3/h1H3,(H,22,23)
InChIKeyWZWYPZQVKVXGQN-UHFFFAOYSA-N
MW420.10 g/mol
LogP3.49
Rot. Bonds3

About 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid

2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid (PubChem CID 163957329) has the molecular formula C9H4F12O5 and a molecular weight of 420.10 g/mol. Its IUPAC name is 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid
PubChem CID163957329
Molecular FormulaC9H4F12O5
Molecular Weight420.10 g/mol
Exact Mass419.99
IUPAC Name2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid
SMILESCC1(F)OC(F)(F)C(F)(C(F)(F)F)OC1(F)OC(F)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H4F12O5/c1-3(10)9(21,25-4(11,2(22)23)6(13,14)15)26-5(12,7(16,17)18)8(19,20)24-3/h1H3,(H,22,23)
InChIKeyWZWYPZQVKVXGQN-UHFFFAOYSA-N
XLogP3.49
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic 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

sulfuric acid;2,2,3-trifluoro-3-(trifluoromethyl)oxirane
CID 87965023
[difluoro-[4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolan-2-yl]methyl] 2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoate
CID 21133315
2-hydroxy-2-(2,3,5,5,6-pentafluoro-3,6-dimethyl-1,4-dioxan-2-yl)propanoic acid
CID 22750743
fluoro 4,4,5-trifluoro-2,5-bis(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 59086773
2,2,3-trifluoro-3-methyloxirane
CID 22289961
fluoromethane;2,2,3,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-5-(1,2,3-trifluoropropan-2-yloxy)-1,4-dioxane
CID 167586257
4,5-difluoro-2,4,5-tris(trifluoromethyl)-1,3-dioxolane-2-carboxylic acid
CID 86017593
CID 175824010
CID 175824010
2-[[4-[bis(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethyl]-1,2,2,3,3,4,5,5,6,6-decafluorocyclohexyl]-(1-carboxy-1,2,2,2-tetrafluoroethoxy)-fluoromethoxy]-2,3,3,3-tetrafluoropropanoic acid
CID 89198614
acetylene;2-(1,1-difluoroethyl)-4,4,5-trifluoro-2-methyl-5-(trifluoromethyl)-1,3-dioxolane
CID 163960521
butanal;2,2,3-trifluoro-3-(trifluoromethyl)oxirane
CID 174909301
2,2,3,3,5,6-hexafluoro-5,6-bis(trifluoromethyl)-1,4-dioxane
CID 54145359

Frequently Asked Questions

What is the IUPAC name of 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid?
The IUPAC name of 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid (CID 163957329) is 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid.
What is the SMILES notation for 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid?
The canonical SMILES for 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid is CC1(F)OC(F)(F)C(F)(C(F)(F)F)OC1(F)OC(F)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid?
The InChIKey is WZWYPZQVKVXGQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F12O5/c1-3(10)9(21,25-4(11,2(22)23)6(13,14)15)26-5(12,7(16,17)18)8(19,20)24-3/h1H3,(H,22,23).
What are the key properties of 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid?
2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid has a molecular weight of 420.10 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3,3-tetrafluoro-2-[[2,3,5,5,6-pentafluoro-3-methyl-6-(trifluoromethyl)-1,4-dioxan-2-yl]oxy]propanoic acid is sourced from PubChem (CID 163957329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).