3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid

C9H12F6O4 — CID 141037773

IUPAC3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid
SMILESCCCOC(COC(C(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O4/c1-2-3-18-5(8(10,11)12)4-19-6(7(16)17)9(13,14)15/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyREPFEWCTHWTHFL-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.38
Rot. Bonds7

About 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid

3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid (PubChem CID 141037773) has the molecular formula C9H12F6O4 and a molecular weight of 298.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid
PubChem CID141037773
Molecular FormulaC9H12F6O4
Molecular Weight298.18 g/mol
Exact Mass298.06
IUPAC Name3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid
SMILESCCCOC(COC(C(=O)O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O4/c1-2-3-18-5(8(10,11)12)4-19-6(7(16)17)9(13,14)15/h5-6H,2-4H2,1H3,(H,16,17)
InChIKeyREPFEWCTHWTHFL-UHFFFAOYSA-N
XLogP2.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid (CID 141037773) is 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid is CCCOC(COC(C(=O)O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid?
The InChIKey is REPFEWCTHWTHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O4/c1-2-3-18-5(8(10,11)12)4-19-6(7(16)17)9(13,14)15/h5-6H,2-4H2,1H3,(H,16,17).
What are the key properties of 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid?
3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid has a molecular weight of 298.18 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(3,3,3-trifluoro-2-propoxypropoxy)propanoic acid is sourced from PubChem (CID 141037773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).