3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid

C10H8F3IO3 — CID 103372279

IUPAC3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid
SMILESO=C(O)C(COc1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C10H8F3IO3/c11-10(12,13)8(9(15)16)5-17-7-3-1-6(14)2-4-7/h1-4,8H,5H2,(H,15,16)
InChIKeyWTWXLSHZESFRRX-UHFFFAOYSA-N
MW360.07 g/mol
LogP2.93
Rot. Bonds4

About 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid

3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid (PubChem CID 103372279) has the molecular formula C10H8F3IO3 and a molecular weight of 360.07 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid
PubChem CID103372279
Molecular FormulaC10H8F3IO3
Molecular Weight360.07 g/mol
Exact Mass359.95
IUPAC Name3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid
SMILESO=C(O)C(COc1ccc(I)cc1)C(F)(F)F
InChIInChI=1S/C10H8F3IO3/c11-10(12,13)8(9(15)16)5-17-7-3-1-6(14)2-4-7/h1-4,8H,5H2,(H,15,16)
InChIKeyWTWXLSHZESFRRX-UHFFFAOYSA-N
XLogP2.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.07
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid (CID 103372279) is 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid is O=C(O)C(COc1ccc(I)cc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid?
The InChIKey is WTWXLSHZESFRRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3IO3/c11-10(12,13)8(9(15)16)5-17-7-3-1-6(14)2-4-7/h1-4,8H,5H2,(H,15,16).
What are the key properties of 3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid?
3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid has a molecular weight of 360.07 g/mol, XLogP of 2.93, 4 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-[(4-iodophenoxy)methyl]propanoic acid is sourced from PubChem (CID 103372279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).