benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane

C16H16BrFO2 — CID 143877741

IUPACbenzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane
SMILESFc1cc(C2OCCCO2)ccc1Br.c1ccccc1
InChIInChI=1S/C10H10BrFO2.C6H6/c11-8-3-2-7(6-9(8)12)10-13-4-1-5-14-10;1-2-4-6-5-3-1/h2-3,6,10H,1,4-5H2;1-6H
InChIKeyQHQMKYQBLYAZFC-UHFFFAOYSA-N
MW339.20 g/mol
LogP4.71
Rot. Bonds1

About benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane

benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane (PubChem CID 143877741) has the molecular formula C16H16BrFO2 and a molecular weight of 339.20 g/mol. Its IUPAC name is benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane.

Molecular Properties

Compound Namebenzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane
PubChem CID143877741
Molecular FormulaC16H16BrFO2
Molecular Weight339.20 g/mol
Exact Mass338.03
IUPAC Namebenzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane
SMILESFc1cc(C2OCCCO2)ccc1Br.c1ccccc1
InChIInChI=1S/C10H10BrFO2.C6H6/c11-8-3-2-7(6-9(8)12)10-13-4-1-5-14-10;1-2-4-6-5-3-1/h2-3,6,10H,1,4-5H2;1-6H
InChIKeyQHQMKYQBLYAZFC-UHFFFAOYSA-N
XLogP4.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.20
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane?
The IUPAC name of benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane (CID 143877741) is benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane.
What is the SMILES notation for benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane?
The canonical SMILES for benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane is Fc1cc(C2OCCCO2)ccc1Br.c1ccccc1.
What is the InChIKey of benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane?
The InChIKey is QHQMKYQBLYAZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2.C6H6/c11-8-3-2-7(6-9(8)12)10-13-4-1-5-14-10;1-2-4-6-5-3-1/h2-3,6,10H,1,4-5H2;1-6H.
What are the key properties of benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane?
benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane has a molecular weight of 339.20 g/mol, XLogP of 4.71, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;2-(4-bromo-3-fluorophenyl)-1,3-dioxane is sourced from PubChem (CID 143877741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).