1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene

C12H17BrO2 — CID 45489674

IUPAC1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene
SMILESCOC[C@H](C)COCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrO2/c1-10(7-14-2)8-15-9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyRWPUBXVEDLEIPS-JTQLQIEISA-N
MW273.17 g/mol
LogP3.25
Rot. Bonds6

About 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene

1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene (PubChem CID 45489674) has the molecular formula C12H17BrO2 and a molecular weight of 273.17 g/mol. Its IUPAC name is 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene
PubChem CID45489674
Molecular FormulaC12H17BrO2
Molecular Weight273.17 g/mol
Exact Mass272.04
IUPAC Name1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene
SMILESCOC[C@H](C)COCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrO2/c1-10(7-14-2)8-15-9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1
InChIKeyRWPUBXVEDLEIPS-JTQLQIEISA-N
XLogP3.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.17
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene?
The IUPAC name of 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene (CID 45489674) is 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene.
What is the SMILES notation for 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene?
The canonical SMILES for 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene is COC[C@H](C)COCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene?
The InChIKey is RWPUBXVEDLEIPS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17BrO2/c1-10(7-14-2)8-15-9-11-3-5-12(13)6-4-11/h3-6,10H,7-9H2,1-2H3/t10-/m0/s1.
What are the key properties of 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene?
1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene has a molecular weight of 273.17 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[[(2S)-3-methoxy-2-methylpropoxy]methyl]benzene is sourced from PubChem (CID 45489674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).