2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid

C9HF15O4 — CID 87555833

IUPAC2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid
SMILESO=C(O)C(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9HF15O4/c10-1(11)2(12)27-9(23,24)5(14,7(18,19)20)28-8(21,22)4(13,3(25)26)6(15,16)17/h(H,25,26)
InChIKeyIONHGLKQPRBYQK-UHFFFAOYSA-N
MW458.07 g/mol
LogP4.82
Rot. Bonds7

About 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid

2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid (PubChem CID 87555833) has the molecular formula C9HF15O4 and a molecular weight of 458.07 g/mol. Its IUPAC name is 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid.

Molecular Properties

Compound Name2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid
PubChem CID87555833
Molecular FormulaC9HF15O4
Molecular Weight458.07 g/mol
Exact Mass457.96
IUPAC Name2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid
SMILESO=C(O)C(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F
InChIInChI=1S/C9HF15O4/c10-1(11)2(12)27-9(23,24)5(14,7(18,19)20)28-8(21,22)4(13,3(25)26)6(15,16)17/h(H,25,26)
InChIKeyIONHGLKQPRBYQK-UHFFFAOYSA-N
XLogP4.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.07
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid?
The IUPAC name of 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid (CID 87555833) is 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid.
What is the SMILES notation for 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid?
The canonical SMILES for 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid is O=C(O)C(F)(C(F)(F)F)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)=C(F)F.
What is the InChIKey of 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid?
The InChIKey is IONHGLKQPRBYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9HF15O4/c10-1(11)2(12)27-9(23,24)5(14,7(18,19)20)28-8(21,22)4(13,3(25)26)6(15,16)17/h(H,25,26).
What are the key properties of 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid?
2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid has a molecular weight of 458.07 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxymethyl]-2,3,3,3-tetrafluoropropanoic acid is sourced from PubChem (CID 87555833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).