methyl 2,4,5-trifluoro-3-methoxybenzoate

C9H7F3O3 — CID 10656519

IUPACmethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C9H7F3O3/c1-14-8-6(11)4(9(13)15-2)3-5(10)7(8)12/h3H,1-2H3
InChIKeyWRNVSUJHRFXTKQ-UHFFFAOYSA-N
MW220.15 g/mol
LogP1.90
Rot. Bonds2

About methyl 2,4,5-trifluoro-3-methoxybenzoate

methyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 10656519) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is methyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID10656519
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Namemethyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOC(=O)c1cc(F)c(F)c(OC)c1F
InChIInChI=1S/C9H7F3O3/c1-14-8-6(11)4(9(13)15-2)3-5(10)7(8)12/h3H,1-2H3
InChIKeyWRNVSUJHRFXTKQ-UHFFFAOYSA-N
XLogP1.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of methyl 2,4,5-trifluoro-3-methoxybenzoate (CID 10656519) is methyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for methyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for methyl 2,4,5-trifluoro-3-methoxybenzoate is COC(=O)c1cc(F)c(F)c(OC)c1F.
What is the InChIKey of methyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is WRNVSUJHRFXTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-14-8-6(11)4(9(13)15-2)3-5(10)7(8)12/h3H,1-2H3.
What are the key properties of methyl 2,4,5-trifluoro-3-methoxybenzoate?
methyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 220.15 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 10656519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).