2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid

C6H7F3O4 — CID 91721711

IUPAC2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCC(C)(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O4/c1-5(2,3(10)11)13-4(12)6(7,8)9/h1-2H3,(H,10,11)
InChIKeyKKKNBLWCXHRHFB-UHFFFAOYSA-N
MW200.11 g/mol
LogP0.96
Rot. Bonds2

About 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid

2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (PubChem CID 91721711) has the molecular formula C6H7F3O4 and a molecular weight of 200.11 g/mol. Its IUPAC name is 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
PubChem CID91721711
Molecular FormulaC6H7F3O4
Molecular Weight200.11 g/mol
Exact Mass200.03
IUPAC Name2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid
SMILESCC(C)(OC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C6H7F3O4/c1-5(2,3(10)11)13-4(12)6(7,8)9/h1-2H3,(H,10,11)
InChIKeyKKKNBLWCXHRHFB-UHFFFAOYSA-N
XLogP0.96
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.11
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The IUPAC name of 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid (CID 91721711) is 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid.
What is the SMILES notation for 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The canonical SMILES for 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is CC(C)(OC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
The InChIKey is KKKNBLWCXHRHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O4/c1-5(2,3(10)11)13-4(12)6(7,8)9/h1-2H3,(H,10,11).
What are the key properties of 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid?
2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid has a molecular weight of 200.11 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(2,2,2-trifluoroacetyl)oxypropanoic acid is sourced from PubChem (CID 91721711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).