2-(1,1,2,2-tetrafluoroethoxy)benzoic acid

C9H6F4O3 — CID 2778523

IUPAC2-(1,1,2,2-tetrafluoroethoxy)benzoic acid
SMILESO=C(O)c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)
InChIKeySKLLNTQHBPZMDI-UHFFFAOYSA-N
MW238.14 g/mol
LogP2.62
Rot. Bonds4

About 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid

2-(1,1,2,2-tetrafluoroethoxy)benzoic acid (PubChem CID 2778523) has the molecular formula C9H6F4O3 and a molecular weight of 238.14 g/mol. Its IUPAC name is 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid.

Molecular Properties

Compound Name2-(1,1,2,2-tetrafluoroethoxy)benzoic acid
PubChem CID2778523
Molecular FormulaC9H6F4O3
Molecular Weight238.14 g/mol
Exact Mass238.03
IUPAC Name2-(1,1,2,2-tetrafluoroethoxy)benzoic acid
SMILESO=C(O)c1ccccc1OC(F)(F)C(F)F
InChIInChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15)
InChIKeySKLLNTQHBPZMDI-UHFFFAOYSA-N
XLogP2.62
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 ≤ 52.62
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-(1,1,2,2-tetrafluoroethoxy)benzoic acid?
The IUPAC name of 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid (CID 2778523) is 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid.
What is the SMILES notation for 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid?
The canonical SMILES for 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid is O=C(O)c1ccccc1OC(F)(F)C(F)F.
What is the InChIKey of 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid?
The InChIKey is SKLLNTQHBPZMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O3/c10-8(11)9(12,13)16-6-4-2-1-3-5(6)7(14)15/h1-4,8H,(H,14,15).
What are the key properties of 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid?
2-(1,1,2,2-tetrafluoroethoxy)benzoic acid has a molecular weight of 238.14 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2-tetrafluoroethoxy)benzoic acid is sourced from PubChem (CID 2778523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).