1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone

C16H21BrO2 — CID 64729994

IUPAC1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(OC2CC(C)CC(C)C2)c(Br)c1
InChIInChI=1S/C16H21BrO2/c1-10-6-11(2)8-14(7-10)19-16-5-4-13(12(3)18)9-15(16)17/h4-5,9-11,14H,6-8H2,1-3H3
InChIKeyQLTCIUZGTZUZMO-UHFFFAOYSA-N
MW325.25 g/mol
LogP4.86
Rot. Bonds3

About 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone

1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone (PubChem CID 64729994) has the molecular formula C16H21BrO2 and a molecular weight of 325.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
PubChem CID64729994
Molecular FormulaC16H21BrO2
Molecular Weight325.25 g/mol
Exact Mass324.07
IUPAC Name1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone
SMILESCC(=O)c1ccc(OC2CC(C)CC(C)C2)c(Br)c1
InChIInChI=1S/C16H21BrO2/c1-10-6-11(2)8-14(7-10)19-16-5-4-13(12(3)18)9-15(16)17/h4-5,9-11,14H,6-8H2,1-3H3
InChIKeyQLTCIUZGTZUZMO-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanamine
CID 64728805
methyl 3-bromo-4-cyclobutyloxybenzoate
CID 18782514
1-[3-bromo-4-(2-cyclopropylethoxy)phenyl]ethanone
CID 106202171
1-[3-bromo-4-(cyclopentylmethoxy)phenyl]ethanone
CID 66322201
2-bromo-4-(3,5-dimethylcyclohexyl)oxy-3-fluorobenzoic acid
CID 107540745
(3-bromo-4-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 60660628
[5-bromo-2-(3,5-dimethylcyclohexyl)oxyphenyl]methanol
CID 64735922
1-[3-bromo-4-(2-methylprop-2-enoxy)phenyl]ethanone
CID 84712348
1-[3-bromo-4-[tert-butyl(dimethyl)silyl]oxyphenyl]ethanone
CID 167714781
4-(3-methylcyclobutyl)oxybenzoic acid
CID 156751955
4-(3,5-dimethylcyclohexyl)oxy-3-methoxybenzenecarbothioamide
CID 64737082
methyl 2-(4-acetyl-2-bromophenoxy)acetate
CID 66868355

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone (CID 64729994) is 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone is CC(=O)c1ccc(OC2CC(C)CC(C)C2)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
The InChIKey is QLTCIUZGTZUZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO2/c1-10-6-11(2)8-14(7-10)19-16-5-4-13(12(3)18)9-15(16)17/h4-5,9-11,14H,6-8H2,1-3H3.
What are the key properties of 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone?
1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone has a molecular weight of 325.25 g/mol, XLogP of 4.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(3,5-dimethylcyclohexyl)oxyphenyl]ethanone is sourced from PubChem (CID 64729994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).