2-[(4-bromophenyl)methyl]-1,3-dioxane

C11H13BrO2 — CID 67156103

IUPAC2-[(4-bromophenyl)methyl]-1,3-dioxane
SMILESBrc1ccc(CC2OCCCO2)cc1
InChIInChI=1S/C11H13BrO2/c12-10-4-2-9(3-5-10)8-11-13-6-1-7-14-11/h2-5,11H,1,6-8H2
InChIKeyWLNRFMRVUTYXOY-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.75
Rot. Bonds2

About 2-[(4-bromophenyl)methyl]-1,3-dioxane

2-[(4-bromophenyl)methyl]-1,3-dioxane (PubChem CID 67156103) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1,3-dioxane.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-1,3-dioxane
PubChem CID67156103
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name2-[(4-bromophenyl)methyl]-1,3-dioxane
SMILESBrc1ccc(CC2OCCCO2)cc1
InChIInChI=1S/C11H13BrO2/c12-10-4-2-9(3-5-10)8-11-13-6-1-7-14-11/h2-5,11H,1,6-8H2
InChIKeyWLNRFMRVUTYXOY-UHFFFAOYSA-N
XLogP2.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-bromophenyl)ethyl]-1,3-dioxolane
CID 118022362
2-[2-(4-bromophenyl)sulfinylethyl]-1,3-dioxane
CID 66473570
(1S)-1-(4-bromophenyl)-3-(1,3-dioxan-2-yl)propan-1-ol
CID 97293209
1-bromo-4-(cyclopentylmethyl)benzene
CID 18754946
1-(4-bromophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 90923108
1-bromo-4-(cyclohexylmethyl)benzene
CID 54108075
2-[(4-bromophenyl)methyl]morpholine
CID 66730468
1-(4-bromophenyl)-2-(1,3-dioxolan-2-yl)ethanone
CID 66570596
1-(4-bromophenyl)-3-(oxolan-2-yl)propan-2-ol
CID 60798546
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
1-bromo-4-[[(1R,2S)-2-methylcyclopropyl]methyl]benzene
CID 160773433
1-(4-bromophenyl)-4-(oxan-2-yl)butan-2-one
CID 63952355

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-1,3-dioxane?
The IUPAC name of 2-[(4-bromophenyl)methyl]-1,3-dioxane (CID 67156103) is 2-[(4-bromophenyl)methyl]-1,3-dioxane.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1,3-dioxane?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-1,3-dioxane is Brc1ccc(CC2OCCCO2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-1,3-dioxane?
The InChIKey is WLNRFMRVUTYXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c12-10-4-2-9(3-5-10)8-11-13-6-1-7-14-11/h2-5,11H,1,6-8H2.
What are the key properties of 2-[(4-bromophenyl)methyl]-1,3-dioxane?
2-[(4-bromophenyl)methyl]-1,3-dioxane has a molecular weight of 257.13 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-1,3-dioxane is sourced from PubChem (CID 67156103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).