2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid

C7HCl2F11O4 — CID 162396472

About 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid

2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid (PubChem CID 162396472) has the molecular formula C7HCl2F11O4 and a molecular weight of 428.97 g/mol. Its IUPAC name is 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid.

Molecular Properties

• Compound Name: 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
• PubChem CID: 162396472
• Molecular Formula: C7HCl2F11O4
• Molecular Weight: 428.97 g/mol
• Exact Mass: 427.91
• IUPAC Name: 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid
• SMILES: O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(Cl)C(F)(F)Cl
• InChI: InChI=1S/C7HCl2F11O4/c8-4(13,14)5(9,15)24-7(19,20)3(12,6(16,17)18)23-2(10,11)1(21)22/h(H,21,22)
• InChIKey: HMKODDSBKGJEOM-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.97
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid?

The IUPAC name of 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid (CID 162396472) is 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid.

What is the SMILES notation for 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid?

The canonical SMILES for 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid is O=C(O)C(F)(F)OC(F)(C(F)(F)F)C(F)(F)OC(F)(Cl)C(F)(F)Cl.

What is the InChIKey of 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid?

The InChIKey is HMKODDSBKGJEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7HCl2F11O4/c8-4(13,14)5(9,15)24-7(19,20)3(12,6(16,17)18)23-2(10,11)1(21)22/h(H,21,22).

What are the key properties of 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid?

2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid has a molecular weight of 428.97 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,2-dichloro-1,2,2-trifluoroethoxy)-1,1,2,3,3,3-hexafluoropropan-2-yl]oxy-2,2-difluoroacetic acid is sourced from PubChem (CID 162396472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).