2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid

C9H7F3O3 — CID 23284714

IUPAC2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
SMILESCOc1c(F)c(F)c(C)c(F)c1C(=O)O
InChIInChI=1S/C9H7F3O3/c1-3-5(10)4(9(13)14)8(15-2)7(12)6(3)11/h1-2H3,(H,13,14)
InChIKeyGQCCISBVIYTHDE-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.12
Rot. Bonds2

About 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid

2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid (PubChem CID 23284714) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
PubChem CID23284714
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid
SMILESCOc1c(F)c(F)c(C)c(F)c1C(=O)O
InChIInChI=1S/C9H7F3O3/c1-3-5(10)4(9(13)14)8(15-2)7(12)6(3)11/h1-2H3,(H,13,14)
InChIKeyGQCCISBVIYTHDE-UHFFFAOYSA-N
XLogP2.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid?
The IUPAC name of 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid (CID 23284714) is 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid.
What is the SMILES notation for 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid?
The canonical SMILES for 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid is COc1c(F)c(F)c(C)c(F)c1C(=O)O.
What is the InChIKey of 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid?
The InChIKey is GQCCISBVIYTHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-3-5(10)4(9(13)14)8(15-2)7(12)6(3)11/h1-2H3,(H,13,14).
What are the key properties of 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid?
2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid has a molecular weight of 220.15 g/mol, XLogP of 2.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trifluoro-6-methoxy-3-methylbenzoic acid is sourced from PubChem (CID 23284714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).