1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone

C13H16Br2O2 — CID 64995105

IUPAC1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
SMILESCCC(CBr)COc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C13H16Br2O2/c1-3-10(7-14)8-17-13-5-4-11(15)6-12(13)9(2)16/h4-6,10H,3,7-8H2,1-2H3
InChIKeyNNZZWENEGWSPKE-UHFFFAOYSA-N
MW364.08 g/mol
LogP4.45
Rot. Bonds6

About 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone

1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone (PubChem CID 64995105) has the molecular formula C13H16Br2O2 and a molecular weight of 364.08 g/mol. Its IUPAC name is 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
PubChem CID64995105
Molecular FormulaC13H16Br2O2
Molecular Weight364.08 g/mol
Exact Mass361.95
IUPAC Name1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone
SMILESCCC(CBr)COc1ccc(Br)cc1C(C)=O
InChIInChI=1S/C13H16Br2O2/c1-3-10(7-14)8-17-13-5-4-11(15)6-12(13)9(2)16/h4-6,10H,3,7-8H2,1-2H3
InChIKeyNNZZWENEGWSPKE-UHFFFAOYSA-N
XLogP4.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.08
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[5-bromo-2-(2-ethylhexoxy)phenyl]ethanone
CID 63530428
1-[5-bromo-2-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 63931560
1-[5-bromo-2-(2-hydroxy-3-propan-2-yloxypropoxy)phenyl]ethanone
CID 63988848
1-[2-[2-(bromomethyl)pentoxy]-5-chlorophenyl]ethanone
CID 65011343
2-[2-(bromomethyl)butoxy]benzamide
CID 64995210
1-(5-bromo-2-propan-2-yloxyphenyl)ethanone
CID 60643994
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
2-bromo-6-[2-(bromomethyl)butoxy]naphthalene
CID 64995269
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
1-[5-bromo-2-(4-bromophenoxy)phenyl]ethanone
CID 82966680
5-bromo-2-(2-ethylhexoxy)benzenecarbothioamide
CID 83144919
(2-acetyl-4-bromophenyl) ethyl carbonate
CID 53429860

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone?
The IUPAC name of 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone (CID 64995105) is 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone.
What is the SMILES notation for 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone?
The canonical SMILES for 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone is CCC(CBr)COc1ccc(Br)cc1C(C)=O.
What is the InChIKey of 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone?
The InChIKey is NNZZWENEGWSPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O2/c1-3-10(7-14)8-17-13-5-4-11(15)6-12(13)9(2)16/h4-6,10H,3,7-8H2,1-2H3.
What are the key properties of 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone?
1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone has a molecular weight of 364.08 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-[2-(bromomethyl)butoxy]phenyl]ethanone is sourced from PubChem (CID 64995105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).