2,2,3,3-tetrafluoro-3-phenoxypropanoic acid

C9H6F4O3 — CID 13328896

IUPAC2,2,3,3-tetrafluoro-3-phenoxypropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)Oc1ccccc1
InChIInChI=1S/C9H6F4O3/c10-8(11,7(14)15)9(12,13)16-6-4-2-1-3-5-6/h1-5H,(H,14,15)
InChIKeyKNDBZGLTIOWGIQ-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.38
Rot. Bonds4

About 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid

2,2,3,3-tetrafluoro-3-phenoxypropanoic acid (PubChem CID 13328896) has the molecular formula C9H6F4O3 and a molecular weight of 238.14 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-3-phenoxypropanoic acid
PubChem CID13328896
Molecular FormulaC9H6F4O3
Molecular Weight238.14 g/mol
Exact Mass238.03
IUPAC Name2,2,3,3-tetrafluoro-3-phenoxypropanoic acid
SMILESO=C(O)C(F)(F)C(F)(F)Oc1ccccc1
InChIInChI=1S/C9H6F4O3/c10-8(11,7(14)15)9(12,13)16-6-4-2-1-3-5-6/h1-5H,(H,14,15)
InChIKeyKNDBZGLTIOWGIQ-UHFFFAOYSA-N
XLogP2.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.14
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid?
The IUPAC name of 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid (CID 13328896) is 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid.
What is the SMILES notation for 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid?
The canonical SMILES for 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid is O=C(O)C(F)(F)C(F)(F)Oc1ccccc1.
What is the InChIKey of 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid?
The InChIKey is KNDBZGLTIOWGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3/c10-8(11,7(14)15)9(12,13)16-6-4-2-1-3-5-6/h1-5H,(H,14,15).
What are the key properties of 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid?
2,2,3,3-tetrafluoro-3-phenoxypropanoic acid has a molecular weight of 238.14 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-3-phenoxypropanoic acid is sourced from PubChem (CID 13328896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).