2,3,4,5-tetrafluoro-6-methylbenzoic acid

C8H4F4O2 — CID 12943997

IUPAC2,3,4,5-tetrafluoro-6-methylbenzoic acid
SMILESCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C8H4F4O2/c1-2-3(8(13)14)5(10)7(12)6(11)4(2)9/h1H3,(H,13,14)
InChIKeyJKNZPDHVRYPABM-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.25
Rot. Bonds1

About 2,3,4,5-tetrafluoro-6-methylbenzoic acid

2,3,4,5-tetrafluoro-6-methylbenzoic acid (PubChem CID 12943997) has the molecular formula C8H4F4O2 and a molecular weight of 208.11 g/mol. Its IUPAC name is 2,3,4,5-tetrafluoro-6-methylbenzoic acid.

Molecular Properties

Compound Name2,3,4,5-tetrafluoro-6-methylbenzoic acid
PubChem CID12943997
Molecular FormulaC8H4F4O2
Molecular Weight208.11 g/mol
Exact Mass208.01
IUPAC Name2,3,4,5-tetrafluoro-6-methylbenzoic acid
SMILESCc1c(F)c(F)c(F)c(F)c1C(=O)O
InChIInChI=1S/C8H4F4O2/c1-2-3(8(13)14)5(10)7(12)6(11)4(2)9/h1H3,(H,13,14)
InChIKeyJKNZPDHVRYPABM-UHFFFAOYSA-N
XLogP2.25
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.25
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 2,3,4,5-tetrafluoro-6-methylbenzoic acid?
The IUPAC name of 2,3,4,5-tetrafluoro-6-methylbenzoic acid (CID 12943997) is 2,3,4,5-tetrafluoro-6-methylbenzoic acid.
What is the SMILES notation for 2,3,4,5-tetrafluoro-6-methylbenzoic acid?
The canonical SMILES for 2,3,4,5-tetrafluoro-6-methylbenzoic acid is Cc1c(F)c(F)c(F)c(F)c1C(=O)O.
What is the InChIKey of 2,3,4,5-tetrafluoro-6-methylbenzoic acid?
The InChIKey is JKNZPDHVRYPABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F4O2/c1-2-3(8(13)14)5(10)7(12)6(11)4(2)9/h1H3,(H,13,14).
What are the key properties of 2,3,4,5-tetrafluoro-6-methylbenzoic acid?
2,3,4,5-tetrafluoro-6-methylbenzoic acid has a molecular weight of 208.11 g/mol, XLogP of 2.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5-tetrafluoro-6-methylbenzoic acid is sourced from PubChem (CID 12943997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).