[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate

C12H15BrO2 — CID 154708023

IUPAC[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-9(14)15-12(2,3)8-10-4-6-11(13)7-5-10/h4-7H,8H2,1-3H3
InChIKeyKGAVBOYCSFITND-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.33
Rot. Bonds3

About [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate

[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate (PubChem CID 154708023) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate.

Molecular Properties

Compound Name[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
PubChem CID154708023
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
SMILESCC(=O)OC(C)(C)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-9(14)15-12(2,3)8-10-4-6-11(13)7-5-10/h4-7H,8H2,1-3H3
InChIKeyKGAVBOYCSFITND-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (2R)-2-[(4-bromophenyl)methyl]-2-hydroxy-3-oxobutanoate
CID 101494561
[4-(4-bromophenyl)-2-methylbutan-2-yl] carbamate
CID 151939532
[1-(4-iodophenyl)-2-methylpropan-2-yl] carbamate
CID 151461309
methyl (2R)-2-amino-3-(4-bromophenyl)-2-methylpropanoate;hydrochloride
CID 56972079
diethyl 2-[1-(4-bromophenyl)-2-methylpropan-2-yl]propanedioate
CID 15711983
CID 145499312
CID 145499312
4-(4-bromophenyl)-3-hydroxy-3-methylbutanoic acid
CID 82488625
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799
[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
CID 150441455
3-(4-bromophenyl)-2-hydroxy-2-methylpropanal
CID 66037437
[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 175277508
[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 151464602

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate?
The IUPAC name of [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate (CID 154708023) is [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate.
What is the SMILES notation for [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate?
The canonical SMILES for [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate is CC(=O)OC(C)(C)Cc1ccc(Br)cc1.
What is the InChIKey of [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate?
The InChIKey is KGAVBOYCSFITND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-9(14)15-12(2,3)8-10-4-6-11(13)7-5-10/h4-7H,8H2,1-3H3.
What are the key properties of [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate?
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate has a molecular weight of 271.15 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromophenyl)-2-methylpropan-2-yl] acetate is sourced from PubChem (CID 154708023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).