7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine

C9H7Br2FO2 — CID 67155699

IUPAC7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine
SMILESFc1cc(Br)cc2c1COC(CBr)O2
InChIInChI=1S/C9H7Br2FO2/c10-3-9-13-4-6-7(12)1-5(11)2-8(6)14-9/h1-2,9H,3-4H2
InChIKeyLRLBOLBRQQFIGP-UHFFFAOYSA-N
MW325.96 g/mol
LogP3.22
Rot. Bonds1

About 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine

7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine (PubChem CID 67155699) has the molecular formula C9H7Br2FO2 and a molecular weight of 325.96 g/mol. Its IUPAC name is 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine.

Molecular Properties

Compound Name7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine
PubChem CID67155699
Molecular FormulaC9H7Br2FO2
Molecular Weight325.96 g/mol
Exact Mass323.88
IUPAC Name7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine
SMILESFc1cc(Br)cc2c1COC(CBr)O2
InChIInChI=1S/C9H7Br2FO2/c10-3-9-13-4-6-7(12)1-5(11)2-8(6)14-9/h1-2,9H,3-4H2
InChIKeyLRLBOLBRQQFIGP-UHFFFAOYSA-N
XLogP3.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.96
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine?
The IUPAC name of 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine (CID 67155699) is 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine.
What is the SMILES notation for 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine?
The canonical SMILES for 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine is Fc1cc(Br)cc2c1COC(CBr)O2.
What is the InChIKey of 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine?
The InChIKey is LRLBOLBRQQFIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2FO2/c10-3-9-13-4-6-7(12)1-5(11)2-8(6)14-9/h1-2,9H,3-4H2.
What are the key properties of 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine?
7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine has a molecular weight of 325.96 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-(bromomethyl)-5-fluoro-4H-1,3-benzodioxine is sourced from PubChem (CID 67155699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).