1-(3-bromophenoxy)-4,4-dimethylpentan-2-one

C13H17BrO2 — CID 71192794

IUPAC1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)COc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-13(2,3)8-11(15)9-16-12-6-4-5-10(14)7-12/h4-7H,8-9H2,1-3H3
InChIKeyMSYRJPQERAROEP-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.83
Rot. Bonds4

About 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one

1-(3-bromophenoxy)-4,4-dimethylpentan-2-one (PubChem CID 71192794) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one.

Molecular Properties

Compound Name1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
PubChem CID71192794
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(3-bromophenoxy)-4,4-dimethylpentan-2-one
SMILESCC(C)(C)CC(=O)COc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-13(2,3)8-11(15)9-16-12-6-4-5-10(14)7-12/h4-7H,8-9H2,1-3H3
InChIKeyMSYRJPQERAROEP-UHFFFAOYSA-N
XLogP3.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromophenoxy)-3-chloropropan-2-one
CID 39363612
ethyl 4-(3-bromophenoxy)-2,2-dimethyl-3-oxobutanoate
CID 113369782
2-(3-bromophenoxy)-N-(2-hydroxy-2-methylpropyl)acetamide
CID 65110128
sodium 2-(3-bromophenoxy)acetate
CID 19205570
2-(3-bromophenoxy)-N,N-diethylacetamide
CID 24689388
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
[2-(tert-butylamino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7694703
(2R)-2-[[2-(3-bromophenoxy)acetyl]amino]-3,3-dimethylbutanoic acid
CID 103926914
1-(3-bromophenoxy)-2,3-dimethylbutan-2-ol
CID 114447732
2-(3-bromophenoxy)-N-[1-(4-bromophenyl)ethylideneamino]acetamide
CID 1124773
2-methylpropyl 2-(3-bromophenoxy)acetate
CID 142449056
2-(3-bromophenoxy)-N,N-dipropylacetamide
CID 112977337

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one?
The IUPAC name of 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one (CID 71192794) is 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one.
What is the SMILES notation for 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one?
The canonical SMILES for 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one is CC(C)(C)CC(=O)COc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one?
The InChIKey is MSYRJPQERAROEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-13(2,3)8-11(15)9-16-12-6-4-5-10(14)7-12/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one?
1-(3-bromophenoxy)-4,4-dimethylpentan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenoxy)-4,4-dimethylpentan-2-one is sourced from PubChem (CID 71192794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).