2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid

C10H12F6O6 — CID 139909054

IUPAC2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid
SMILESCC(OCCOC(C(C(=O)O)C(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O6/c1-4(9(11,12)13)21-2-3-22-6(10(14,15)16)5(7(17)18)8(19)20/h4-6H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyGBCYDAJQGHFGPI-UHFFFAOYSA-N
MW342.19 g/mol
LogP1.69
Rot. Bonds8

About 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid

2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid (PubChem CID 139909054) has the molecular formula C10H12F6O6 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid
PubChem CID139909054
Molecular FormulaC10H12F6O6
Molecular Weight342.19 g/mol
Exact Mass342.05
IUPAC Name2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid
SMILESCC(OCCOC(C(C(=O)O)C(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H12F6O6/c1-4(9(11,12)13)21-2-3-22-6(10(14,15)16)5(7(17)18)8(19)20/h4-6H,2-3H2,1H3,(H,17,18)(H,19,20)
InChIKeyGBCYDAJQGHFGPI-UHFFFAOYSA-N
XLogP1.69
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-hydroxy-2-methyl-4,4,4-trifluorobutyrate
CID 533787
Malonic acid, (1-hydroxy-2,2,2-trifluoro-1-trifluoromethyl)ethyl-, diethyl ester
CID 12677
2-(1-Ethoxy-2,2-difluoroethyl)propanedioic acid 1,3-diethyl ester
CID 132093393
1-O-ethyl 3-O-[1,1,1,4,4,4-hexafluoro-3-hydroxy-2,3-bis(trifluoromethyl)butan-2-yl] 2-(trifluoromethyl)propanedioate
CID 12504219
2-(Trifluoromethoxy)ethyl 3-hydroxy-3-methyl-2-(trifluoromethoxy)butanoate
CID 134879317
Diethyl 2-(2,2,2-trifluoro-1-hydroxyethyl)malonate
CID 11514419
Ethyl 4,4,4-trifluoro-3,3-dihydroxy-2-methylbutanoate
CID 18987703
2-(2-ethoxyethoxy)ethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
CID 20781994
2-ethoxyethyl (3R)-4,4,4-trifluoro-3-hydroxybutanoate
CID 20781995
3-Ethoxy-2-(trifluoromethyl)butan-1-ol;ethyl 3-ethoxy-2-(trifluoromethyl)butanoate
CID 21811427
2-Ethoxyethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 22481558
2-(2-Ethoxyethoxy)ethyl 4,4,4-trifluoro-3-hydroxybutanoate
CID 22481559

Frequently Asked Questions

What is the IUPAC name of 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid?
The IUPAC name of 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid (CID 139909054) is 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid.
What is the SMILES notation for 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid?
The canonical SMILES for 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid is CC(OCCOC(C(C(=O)O)C(=O)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid?
The InChIKey is GBCYDAJQGHFGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6O6/c1-4(9(11,12)13)21-2-3-22-6(10(14,15)16)5(7(17)18)8(19)20/h4-6H,2-3H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid?
2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid has a molecular weight of 342.19 g/mol, XLogP of 1.69, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2,2-trifluoro-1-[2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]ethyl]propanedioic acid is sourced from PubChem (CID 139909054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).