[2-(4-bromophenyl)-2-hydroxypropyl] acetate

C11H13BrO3 — CID 126832799

IUPAC[2-(4-bromophenyl)-2-hydroxypropyl] acetate
SMILESCC(=O)OCC(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-8(13)15-7-11(2,14)9-3-5-10(12)6-4-9/h3-6,14H,7H2,1-2H3
InChIKeyBNCHVJDZSDZVNA-UHFFFAOYSA-N
MW273.13 g/mol
LogP2.22
Rot. Bonds3

About [2-(4-bromophenyl)-2-hydroxypropyl] acetate

[2-(4-bromophenyl)-2-hydroxypropyl] acetate (PubChem CID 126832799) has the molecular formula C11H13BrO3 and a molecular weight of 273.13 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-hydroxypropyl] acetate
PubChem CID126832799
Molecular FormulaC11H13BrO3
Molecular Weight273.13 g/mol
Exact Mass272.00
IUPAC Name[2-(4-bromophenyl)-2-hydroxypropyl] acetate
SMILESCC(=O)OCC(C)(O)c1ccc(Br)cc1
InChIInChI=1S/C11H13BrO3/c1-8(13)15-7-11(2,14)9-3-5-10(12)6-4-9/h3-6,14H,7H2,1-2H3
InChIKeyBNCHVJDZSDZVNA-UHFFFAOYSA-N
XLogP2.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-hydroxy-2-[4-(2-methylpropyl)phenyl]propyl] acetate
CID 10264130
1-amino-2-(4-bromophenyl)propan-2-ol
CID 19424694
[2-[4-(4-bromophenoxy)phenoxy]-2-phenylpropyl] acetate
CID 54063821
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
[2-(4-hydroxyphenyl)-2-methylpropyl] acetate
CID 139774569
ethyl 3-[4-(4-bromophenyl)phenyl]-3-hydroxybutanoate
CID 22718779
ethyl 3-(4-bromophenyl)-3-hydroxy-2-propan-2-ylbutanoate
CID 62396402
2-[2,2-bis(4-bromophenyl)-2-hydroxyacetyl]oxyethyl-dimethylazanium
CID 7012352
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
ethane;ethyl 2-(4-bromophenyl)-2-methylpropanoate
CID 144556613

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-hydroxypropyl] acetate?
The IUPAC name of [2-(4-bromophenyl)-2-hydroxypropyl] acetate (CID 126832799) is [2-(4-bromophenyl)-2-hydroxypropyl] acetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-hydroxypropyl] acetate?
The canonical SMILES for [2-(4-bromophenyl)-2-hydroxypropyl] acetate is CC(=O)OCC(C)(O)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-hydroxypropyl] acetate?
The InChIKey is BNCHVJDZSDZVNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO3/c1-8(13)15-7-11(2,14)9-3-5-10(12)6-4-9/h3-6,14H,7H2,1-2H3.
What are the key properties of [2-(4-bromophenyl)-2-hydroxypropyl] acetate?
[2-(4-bromophenyl)-2-hydroxypropyl] acetate has a molecular weight of 273.13 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-hydroxypropyl] acetate is sourced from PubChem (CID 126832799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).