[2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C16H11F3O4 — CID 60596511

IUPAC[2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESO=C(Oc1ccccc1C(F)(F)F)c1cccc2c1OCCO2
InChIInChI=1S/C16H11F3O4/c17-16(18,19)11-5-1-2-6-12(11)23-15(20)10-4-3-7-13-14(10)22-9-8-21-13/h1-7H,8-9H2
InChIKeyLMFOMSFYVMYFOJ-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.70
Rot. Bonds2

About [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate

[2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 60596511) has the molecular formula C16H11F3O4 and a molecular weight of 324.25 g/mol. Its IUPAC name is [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Name[2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID60596511
Molecular FormulaC16H11F3O4
Molecular Weight324.25 g/mol
Exact Mass324.06
IUPAC Name[2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESO=C(Oc1ccccc1C(F)(F)F)c1cccc2c1OCCO2
InChIInChI=1S/C16H11F3O4/c17-16(18,19)11-5-1-2-6-12(11)23-15(20)10-4-3-7-13-14(10)22-9-8-21-13/h1-7H,8-9H2
InChIKeyLMFOMSFYVMYFOJ-UHFFFAOYSA-N
XLogP3.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 60596511) is [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate is O=C(Oc1ccccc1C(F)(F)F)c1cccc2c1OCCO2.
What is the InChIKey of [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is LMFOMSFYVMYFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3O4/c17-16(18,19)11-5-1-2-6-12(11)23-15(20)10-4-3-7-13-14(10)22-9-8-21-13/h1-7H,8-9H2.
What are the key properties of [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
[2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 324.25 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(trifluoromethyl)phenyl] 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 60596511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).