phenyl 2,3,4-trifluorobenzoate

C13H7F3O2 — CID 594402

IUPACphenyl 2,3,4-trifluorobenzoate
SMILESO=C(Oc1ccccc1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H7F3O2/c14-10-7-6-9(11(15)12(10)16)13(17)18-8-4-2-1-3-5-8/h1-7H
InChIKeyFJGSFYUVOXQUSN-UHFFFAOYSA-N
MW252.19 g/mol
LogP3.32
Rot. Bonds2

About phenyl 2,3,4-trifluorobenzoate

phenyl 2,3,4-trifluorobenzoate (PubChem CID 594402) has the molecular formula C13H7F3O2 and a molecular weight of 252.19 g/mol. Its IUPAC name is phenyl 2,3,4-trifluorobenzoate.

Molecular Properties

Compound Namephenyl 2,3,4-trifluorobenzoate
PubChem CID594402
Molecular FormulaC13H7F3O2
Molecular Weight252.19 g/mol
Exact Mass252.04
IUPAC Namephenyl 2,3,4-trifluorobenzoate
SMILESO=C(Oc1ccccc1)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H7F3O2/c14-10-7-6-9(11(15)12(10)16)13(17)18-8-4-2-1-3-5-8/h1-7H
InChIKeyFJGSFYUVOXQUSN-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2,3,4-trifluorobenzoate?
The IUPAC name of phenyl 2,3,4-trifluorobenzoate (CID 594402) is phenyl 2,3,4-trifluorobenzoate.
What is the SMILES notation for phenyl 2,3,4-trifluorobenzoate?
The canonical SMILES for phenyl 2,3,4-trifluorobenzoate is O=C(Oc1ccccc1)c1ccc(F)c(F)c1F.
What is the InChIKey of phenyl 2,3,4-trifluorobenzoate?
The InChIKey is FJGSFYUVOXQUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3O2/c14-10-7-6-9(11(15)12(10)16)13(17)18-8-4-2-1-3-5-8/h1-7H.
What are the key properties of phenyl 2,3,4-trifluorobenzoate?
phenyl 2,3,4-trifluorobenzoate has a molecular weight of 252.19 g/mol, XLogP of 3.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2,3,4-trifluorobenzoate is sourced from PubChem (CID 594402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).