4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid

C9H10F6O4 — CID 164746587

IUPAC4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid
SMILESCC(C)C(=O)OC(CC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-4(2)6(18)19-7(3-5(16)17,8(10,11)12)9(13,14)15/h4H,3H2,1-2H3,(H,16,17)
InChIKeyTYLYXPQXTABYLG-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.52
Rot. Bonds4

About 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid

4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid (PubChem CID 164746587) has the molecular formula C9H10F6O4 and a molecular weight of 296.16 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid
PubChem CID164746587
Molecular FormulaC9H10F6O4
Molecular Weight296.16 g/mol
Exact Mass296.05
IUPAC Name4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid
SMILESCC(C)C(=O)OC(CC(=O)O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H10F6O4/c1-4(2)6(18)19-7(3-5(16)17,8(10,11)12)9(13,14)15/h4H,3H2,1-2H3,(H,16,17)
InChIKeyTYLYXPQXTABYLG-UHFFFAOYSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid (CID 164746587) is 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid is CC(C)C(=O)OC(CC(=O)O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid?
The InChIKey is TYLYXPQXTABYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F6O4/c1-4(2)6(18)19-7(3-5(16)17,8(10,11)12)9(13,14)15/h4H,3H2,1-2H3,(H,16,17).
What are the key properties of 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid?
4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid has a molecular weight of 296.16 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylpropanoyloxy)-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 164746587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).