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

C14H9F3O3 — CID 25029316

IUPACphenyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2ccccc2)c1F
InChIInChI=1S/C14H9F3O3/c1-19-13-11(16)9(7-10(15)12(13)17)14(18)20-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJLPDXBRAYFXHIQ-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.33
Rot. Bonds3

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

phenyl 2,4,5-trifluoro-3-methoxybenzoate (PubChem CID 25029316) has the molecular formula C14H9F3O3 and a molecular weight of 282.22 g/mol. Its IUPAC name is phenyl 2,4,5-trifluoro-3-methoxybenzoate.

Molecular Properties

Compound Namephenyl 2,4,5-trifluoro-3-methoxybenzoate
PubChem CID25029316
Molecular FormulaC14H9F3O3
Molecular Weight282.22 g/mol
Exact Mass282.05
IUPAC Namephenyl 2,4,5-trifluoro-3-methoxybenzoate
SMILESCOc1c(F)c(F)cc(C(=O)Oc2ccccc2)c1F
InChIInChI=1S/C14H9F3O3/c1-19-13-11(16)9(7-10(15)12(13)17)14(18)20-8-5-3-2-4-6-8/h2-7H,1H3
InChIKeyJLPDXBRAYFXHIQ-UHFFFAOYSA-N
XLogP3.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2,4,5-trifluoro-3-methoxybenzoate?
The IUPAC name of phenyl 2,4,5-trifluoro-3-methoxybenzoate (CID 25029316) is phenyl 2,4,5-trifluoro-3-methoxybenzoate.
What is the SMILES notation for phenyl 2,4,5-trifluoro-3-methoxybenzoate?
The canonical SMILES for phenyl 2,4,5-trifluoro-3-methoxybenzoate is COc1c(F)c(F)cc(C(=O)Oc2ccccc2)c1F.
What is the InChIKey of phenyl 2,4,5-trifluoro-3-methoxybenzoate?
The InChIKey is JLPDXBRAYFXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3O3/c1-19-13-11(16)9(7-10(15)12(13)17)14(18)20-8-5-3-2-4-6-8/h2-7H,1H3.
What are the key properties of phenyl 2,4,5-trifluoro-3-methoxybenzoate?
phenyl 2,4,5-trifluoro-3-methoxybenzoate has a molecular weight of 282.22 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,4,5-trifluoro-3-methoxybenzoate is sourced from PubChem (CID 25029316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).