3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid

C11H10F4O3 — CID 151028197

IUPAC3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1c(F)c(F)c(CCC(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O3/c1-18-4-6-10(14)8(12)5(2-3-7(16)17)9(13)11(6)15/h2-4H2,1H3,(H,16,17)
InChIKeyLZMLREBPJSJLEC-UHFFFAOYSA-N
MW266.19 g/mol
LogP2.41
Rot. Bonds5

About 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid

3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid (PubChem CID 151028197) has the molecular formula C11H10F4O3 and a molecular weight of 266.19 g/mol. Its IUPAC name is 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid
PubChem CID151028197
Molecular FormulaC11H10F4O3
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1c(F)c(F)c(CCC(=O)O)c(F)c1F
InChIInChI=1S/C11H10F4O3/c1-18-4-6-10(14)8(12)5(2-3-7(16)17)9(13)11(6)15/h2-4H2,1H3,(H,16,17)
InChIKeyLZMLREBPJSJLEC-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid (CID 151028197) is 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid is COCc1c(F)c(F)c(CCC(=O)O)c(F)c1F.
What is the InChIKey of 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is LZMLREBPJSJLEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F4O3/c1-18-4-6-10(14)8(12)5(2-3-7(16)17)9(13)11(6)15/h2-4H2,1H3,(H,16,17).
What are the key properties of 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid?
3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 266.19 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,5,6-tetrafluoro-4-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 151028197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).