1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one

C13H17BrO2 — CID 134460062

IUPAC1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
SMILESCC(C)(COCc1ccccc1)C(=O)CBr
InChIInChI=1S/C13H17BrO2/c1-13(2,12(15)8-14)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyJWJPUQQSLOUNPE-UHFFFAOYSA-N
MW285.18 g/mol
LogP3.19
Rot. Bonds6

About 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one

1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one (PubChem CID 134460062) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one.

Molecular Properties

Compound Name1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
PubChem CID134460062
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one
SMILESCC(C)(COCc1ccccc1)C(=O)CBr
InChIInChI=1S/C13H17BrO2/c1-13(2,12(15)8-14)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKeyJWJPUQQSLOUNPE-UHFFFAOYSA-N
XLogP3.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 53.19
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

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CID 13478288
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CID 19779089
(2S)-2-amino-2-methyl-3-phenylmethoxypropanoic acid
CID 121267296
2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
acetic acid;phenylmethoxymethylbenzene
CID 175214238
2-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxo-2-(phenylmethoxymethyl)propanoic acid
CID 22557178
ethane;phenylmethoxymethylbenzene
CID 90943549
(2R)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 11344600
2-fluoro-2-(phenylmethoxymethyl)propanedioic acid
CID 67878922
(2S)-2-methyl-3-phenylmethoxypropane-1,2-diol
CID 101086068
benzyl 3,3,4-trimethylpentanoate
CID 162413973

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one?
The IUPAC name of 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one (CID 134460062) is 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one.
What is the SMILES notation for 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one?
The canonical SMILES for 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one is CC(C)(COCc1ccccc1)C(=O)CBr.
What is the InChIKey of 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one?
The InChIKey is JWJPUQQSLOUNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-13(2,12(15)8-14)10-16-9-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3.
What are the key properties of 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one?
1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one has a molecular weight of 285.18 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,3-dimethyl-4-phenylmethoxybutan-2-one is sourced from PubChem (CID 134460062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).