2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone

C15H19BrO2 — CID 113449053

IUPAC2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
SMILESCc1cc(OCC(=O)C2CCCCC2)ccc1Br
InChIInChI=1S/C15H19BrO2/c1-11-9-13(7-8-14(11)16)18-10-15(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyYESCPCRIGZELCO-UHFFFAOYSA-N
MW311.22 g/mol
LogP4.29
Rot. Bonds4

About 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone

2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone (PubChem CID 113449053) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone.

Molecular Properties

Compound Name2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
PubChem CID113449053
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone
SMILESCc1cc(OCC(=O)C2CCCCC2)ccc1Br
InChIInChI=1S/C15H19BrO2/c1-11-9-13(7-8-14(11)16)18-10-15(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3
InChIKeyYESCPCRIGZELCO-UHFFFAOYSA-N
XLogP4.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromo-3-methylphenoxy)-1-cyclopentylethanone
CID 104752208
1-cyclohexyl-2-(3,4-dimethylphenoxy)ethanone
CID 115582250
N-[2-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 4925438
2-(4-bromophenoxy)-1-cyclohexylethanone
CID 115582228
2-(2-bromo-4-methoxyphenoxy)-1-cyclopentylethanone
CID 104705269
1-cyclohexyl-2-(3,5-dimethoxyphenoxy)ethanone
CID 115582293
2-(2-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113267861
2-(3-acetylphenoxy)-1-cyclohexylethanone
CID 115582273
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 730217
2-(4-bromo-3-methylphenoxy)-N-[(cyclopropanecarbonylamino)carbamothioyl]acetamide
CID 4512010
2-(2-bromophenoxy)-1-cyclohexylethanone
CID 115578561
2-(3-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113449047

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone?
The IUPAC name of 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone (CID 113449053) is 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone.
What is the SMILES notation for 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone?
The canonical SMILES for 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone is Cc1cc(OCC(=O)C2CCCCC2)ccc1Br.
What is the InChIKey of 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone?
The InChIKey is YESCPCRIGZELCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c1-11-9-13(7-8-14(11)16)18-10-15(17)12-5-3-2-4-6-12/h7-9,12H,2-6,10H2,1H3.
What are the key properties of 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone?
2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone has a molecular weight of 311.22 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3-methylphenoxy)-1-cyclohexylethanone is sourced from PubChem (CID 113449053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).