2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid

C9H4F4O4 — CID 102131175

IUPAC2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)Cc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C9H4F4O4/c10-5-2(1-3(14)15)4(9(16)17)6(11)8(13)7(5)12/h1H2,(H,14,15)(H,16,17)
InChIKeyFVYQTUHLKLFKAR-UHFFFAOYSA-N
MW252.12 g/mol
LogP1.57
Rot. Bonds3

About 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid

2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 102131175) has the molecular formula C9H4F4O4 and a molecular weight of 252.12 g/mol. Its IUPAC name is 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid
PubChem CID102131175
Molecular FormulaC9H4F4O4
Molecular Weight252.12 g/mol
Exact Mass252.00
IUPAC Name2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid
SMILESO=C(O)Cc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C9H4F4O4/c10-5-2(1-3(14)15)4(9(16)17)6(11)8(13)7(5)12/h1H2,(H,14,15)(H,16,17)
InChIKeyFVYQTUHLKLFKAR-UHFFFAOYSA-N
XLogP1.57
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.12
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid (CID 102131175) is 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid is O=C(O)Cc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is FVYQTUHLKLFKAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F4O4/c10-5-2(1-3(14)15)4(9(16)17)6(11)8(13)7(5)12/h1H2,(H,14,15)(H,16,17).
What are the key properties of 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid?
2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 252.12 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethyl)-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 102131175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).