3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid

C7H9F3O3 — CID 103372209

IUPAC3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid
SMILESC=CCOCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-2-3-13-4-5(6(11)12)7(8,9)10/h2,5H,1,3-4H2,(H,11,12)
InChIKeyGSEGZKIKYYQVQZ-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.45
Rot. Bonds5

About 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid

3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid (PubChem CID 103372209) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid
PubChem CID103372209
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid
SMILESC=CCOCC(C(=O)O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-2-3-13-4-5(6(11)12)7(8,9)10/h2,5H,1,3-4H2,(H,11,12)
InChIKeyGSEGZKIKYYQVQZ-UHFFFAOYSA-N
XLogP1.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid (CID 103372209) is 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid is C=CCOCC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid?
The InChIKey is GSEGZKIKYYQVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-2-3-13-4-5(6(11)12)7(8,9)10/h2,5H,1,3-4H2,(H,11,12).
What are the key properties of 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid?
3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid has a molecular weight of 198.14 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-(prop-2-enoxymethyl)propanoic acid is sourced from PubChem (CID 103372209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).