3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid

C6H9F3O4 — CID 157318705

IUPAC3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid
SMILESCOCOC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-5(4(10)11,6(7,8)9)13-3-12-2/h3H2,1-2H3,(H,10,11)
InChIKeyNADBIDCKVWVCCA-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.01
Rot. Bonds4

About 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid

3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid (PubChem CID 157318705) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid
PubChem CID157318705
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Name3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid
SMILESCOCOC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-5(4(10)11,6(7,8)9)13-3-12-2/h3H2,1-2H3,(H,10,11)
InChIKeyNADBIDCKVWVCCA-UHFFFAOYSA-N
XLogP1.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid (CID 157318705) is 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid is COCOC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid?
The InChIKey is NADBIDCKVWVCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4/c1-5(4(10)11,6(7,8)9)13-3-12-2/h3H2,1-2H3,(H,10,11).
What are the key properties of 3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid?
3,3,3-trifluoro-2-(methoxymethoxy)-2-methylpropanoic acid has a molecular weight of 202.13 g/mol, XLogP of 1.01, 4 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-(methoxymethoxy)-2-methylpropanoic acid is sourced from PubChem (CID 157318705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).