2-ethyl-3,4,5,6-tetrafluorobenzoic acid

C9H6F4O2 — CID 2253105

IUPAC2-ethyl-3,4,5,6-tetrafluorobenzoic acid
SMILESCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C9H6F4O2/c1-2-3-4(9(14)15)6(11)8(13)7(12)5(3)10/h2H2,1H3,(H,14,15)
InChIKeyBKUSWHYXCYBQJU-UHFFFAOYSA-N
MW222.14 g/mol
LogP2.50
Rot. Bonds2

About 2-ethyl-3,4,5,6-tetrafluorobenzoic acid

2-ethyl-3,4,5,6-tetrafluorobenzoic acid (PubChem CID 2253105) has the molecular formula C9H6F4O2 and a molecular weight of 222.14 g/mol. Its IUPAC name is 2-ethyl-3,4,5,6-tetrafluorobenzoic acid.

Molecular Properties

Compound Name2-ethyl-3,4,5,6-tetrafluorobenzoic acid
PubChem CID2253105
Molecular FormulaC9H6F4O2
Molecular Weight222.14 g/mol
Exact Mass222.03
IUPAC Name2-ethyl-3,4,5,6-tetrafluorobenzoic acid
SMILESCCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C9H6F4O2/c1-2-3-4(9(14)15)6(11)8(13)7(12)5(3)10/h2H2,1H3,(H,14,15)
InChIKeyBKUSWHYXCYBQJU-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.14
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-ethyl-3,4,5,6-tetrafluorobenzoic acid?
The IUPAC name of 2-ethyl-3,4,5,6-tetrafluorobenzoic acid (CID 2253105) is 2-ethyl-3,4,5,6-tetrafluorobenzoic acid.
What is the SMILES notation for 2-ethyl-3,4,5,6-tetrafluorobenzoic acid?
The canonical SMILES for 2-ethyl-3,4,5,6-tetrafluorobenzoic acid is CCc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2-ethyl-3,4,5,6-tetrafluorobenzoic acid?
The InChIKey is BKUSWHYXCYBQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F4O2/c1-2-3-4(9(14)15)6(11)8(13)7(12)5(3)10/h2H2,1H3,(H,14,15).
What are the key properties of 2-ethyl-3,4,5,6-tetrafluorobenzoic acid?
2-ethyl-3,4,5,6-tetrafluorobenzoic acid has a molecular weight of 222.14 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,4,5,6-tetrafluorobenzoic acid is sourced from PubChem (CID 2253105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).