(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine

C10H8BrF3O3 — CID 90273088

IUPAC(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)Oc1ccc2c(c1)O[C@@H](CBr)CO2
InChIInChI=1S/C10H8BrF3O3/c11-4-7-5-15-8-2-1-6(3-9(8)16-7)17-10(12,13)14/h1-3,7H,4-5H2/t7-/m0/s1
InChIKeyHTFGNEZYWZWXAM-ZETCQYMHSA-N
MW313.07 g/mol
LogP3.12
Rot. Bonds2

About (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine

(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine (PubChem CID 90273088) has the molecular formula C10H8BrF3O3 and a molecular weight of 313.07 g/mol. Its IUPAC name is (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine
PubChem CID90273088
Molecular FormulaC10H8BrF3O3
Molecular Weight313.07 g/mol
Exact Mass311.96
IUPAC Name(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine
SMILESFC(F)(F)Oc1ccc2c(c1)O[C@@H](CBr)CO2
InChIInChI=1S/C10H8BrF3O3/c11-4-7-5-15-8-2-1-6(3-9(8)16-7)17-10(12,13)14/h1-3,7H,4-5H2/t7-/m0/s1
InChIKeyHTFGNEZYWZWXAM-ZETCQYMHSA-N
XLogP3.12
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.07
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine (CID 90273088) is (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine is FC(F)(F)Oc1ccc2c(c1)O[C@@H](CBr)CO2.
What is the InChIKey of (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is HTFGNEZYWZWXAM-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H8BrF3O3/c11-4-7-5-15-8-2-1-6(3-9(8)16-7)17-10(12,13)14/h1-3,7H,4-5H2/t7-/m0/s1.
What are the key properties of (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine?
(3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 313.07 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(bromomethyl)-6-(trifluoromethoxy)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 90273088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).