7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine

C16H13BrF2O4 — CID 159702356

IUPAC7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine
SMILESFc1cc(Br)cc2c1OCCO2.Fc1cccc2c1OCCO2
InChIInChI=1S/C8H6BrFO2.C8H7FO2/c9-5-3-6(10)8-7(4-5)11-1-2-12-8;9-6-2-1-3-7-8(6)11-5-4-10-7/h3-4H,1-2H2;1-3H,4-5H2
InChIKeyMXUANPYPZWVFJM-UHFFFAOYSA-N
MW387.18 g/mol
LogP3.96
Rot. Bonds

About 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine

7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine (PubChem CID 159702356) has the molecular formula C16H13BrF2O4 and a molecular weight of 387.18 g/mol. Its IUPAC name is 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine
PubChem CID159702356
Molecular FormulaC16H13BrF2O4
Molecular Weight387.18 g/mol
Exact Mass386.00
IUPAC Name7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine
SMILESFc1cc(Br)cc2c1OCCO2.Fc1cccc2c1OCCO2
InChIInChI=1S/C8H6BrFO2.C8H7FO2/c9-5-3-6(10)8-7(4-5)11-1-2-12-8;9-6-2-1-3-7-8(6)11-5-4-10-7/h3-4H,1-2H2;1-3H,4-5H2
InChIKeyMXUANPYPZWVFJM-UHFFFAOYSA-N
XLogP3.96
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine with MolForge

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Related Compounds

5,7-difluoro-2,3-dihydro-1,4-benzodioxine
CID 123274623
7-deuterio-5-fluoro-2,3-dihydro-1,4-benzodioxine
CID 175730676
3,6,9,12-tetraoxatricyclo[6.4.2.02,7]tetradeca-1,7,13-triene
CID 54006719
2-(3-bromo-5-fluorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-5-yl)ethanol
CID 105115570
5-(2,3-dihydro-1,4-benzodioxin-5-yl)-2,3-dihydro-1,4-benzodioxine
CID 68501402
2,3-dihydro-1,4-benzodioxin-5-yl-(2-fluorophenyl)methanamine
CID 105119551
5-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butyl-7-fluoro-2,3-dihydro-1,4-benzodioxine
CID 156737877
(2,6-difluoro-3-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanamine
CID 105175829
N-(1,3-benzodioxol-4-ylmethyl)-4-bromo-2-fluoroaniline
CID 43583401
6-bromo-8-fluoro-1,3-benzodioxin-4-one
CID 122237026
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2,3,4-trifluoroaniline
CID 43583395
2-bromo-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-5-fluoroaniline
CID 107632697

Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine (CID 159702356) is 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine is Fc1cc(Br)cc2c1OCCO2.Fc1cccc2c1OCCO2.
What is the InChIKey of 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine?
The InChIKey is MXUANPYPZWVFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrFO2.C8H7FO2/c9-5-3-6(10)8-7(4-5)11-1-2-12-8;9-6-2-1-3-7-8(6)11-5-4-10-7/h3-4H,1-2H2;1-3H,4-5H2.
What are the key properties of 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine?
7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine has a molecular weight of 387.18 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-2,3-dihydro-1,4-benzodioxine;5-fluoro-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 159702356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).