1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one

C13H17BrO2 — CID 82827323

IUPAC1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COCc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-13(2,3)12(15)9-16-8-10-5-4-6-11(14)7-10/h4-7H,8-9H2,1-3H3
InChIKeyPBYGJRAWTHCWTA-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.58
Rot. Bonds4

About 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one

1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one (PubChem CID 82827323) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
PubChem CID82827323
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)COCc1cccc(Br)c1
InChIInChI=1S/C13H17BrO2/c1-13(2,3)12(15)9-16-8-10-5-4-6-11(14)7-10/h4-7H,8-9H2,1-3H3
InChIKeyPBYGJRAWTHCWTA-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-bromophenyl)methoxy]-2,2,4,4-tetramethylpentan-3-one
CID 101476488
2-[(3-bromophenyl)methoxy]-1-cyclopropylethanone
CID 82826992
2-[(3-bromophenyl)methoxy]ethanethioamide
CID 82827061
3,3-dimethyl-1-(pyridin-3-ylmethoxy)butan-2-one
CID 129255792
2-[(3-bromophenyl)methoxy]-1-cyclopentylethanone
CID 104752197
2-[(3-bromophenyl)methoxy]-1-(1-methylpyrrol-3-yl)ethanone
CID 82826756
(3-bromophenyl)methyl 3-amino-3-methylbutanoate
CID 82824054
(3-bromophenyl)methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 113353141
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827092
2-[4-[(3-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345017
3-[(3-bromophenyl)methoxy]-2,2-dimethylpropan-1-amine
CID 82825243
2-[(3-bromophenyl)methoxy]-1-(2-ethoxyphenyl)ethanone
CID 82808702

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one (CID 82827323) is 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)COCc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one?
The InChIKey is PBYGJRAWTHCWTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-13(2,3)12(15)9-16-8-10-5-4-6-11(14)7-10/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one?
1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 82827323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).