2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone

C15H19BrO — CID 141124897

IUPAC2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
SMILESCC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C15H19BrO/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)10-16/h6-9,11-12H,2-5,10H2,1H3
InChIKeyTYBWJHHMPJDULB-UHFFFAOYSA-N
MW295.22 g/mol
LogP4.56
Rot. Bonds3

About 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone

2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone (PubChem CID 141124897) has the molecular formula C15H19BrO and a molecular weight of 295.22 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
PubChem CID141124897
Molecular FormulaC15H19BrO
Molecular Weight295.22 g/mol
Exact Mass294.06
IUPAC Name2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone
SMILESCC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C15H19BrO/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)10-16/h6-9,11-12H,2-5,10H2,1H3
InChIKeyTYBWJHHMPJDULB-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.22
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
CID 102133235
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
2-bromo-1-[4-(4-pentylcyclohexyl)phenyl]ethanone
CID 74655430
4-(4-methylcyclohexyl)benzoic acid
CID 56632428
[4-(2-bromoacetyl)phenyl] 4-cyclopropylbenzoate
CID 87652015
1-[4-(4-methylcyclohexyl)phenyl]-2-(4-methylphenyl)ethanone
CID 59938752
ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
CID 86634685
ethyl 2-[4-(4-methylcyclohexyl)phenyl]-2-oxoacetate
CID 117438595
2-bromo-1-[4-[(4-cyclohexylphenyl)methoxy]phenyl]ethanone
CID 58782300
1-bromo-4-(4-methylcyclohexyl)benzene
CID 21137228
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
3,3-difluoro-3-[4-(4-methylcyclohexyl)phenyl]propanoic acid
CID 162547919

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone (CID 141124897) is 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone is CC1CCC(c2ccc(C(=O)CBr)cc2)CC1.
What is the InChIKey of 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone?
The InChIKey is TYBWJHHMPJDULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)15(17)10-16/h6-9,11-12H,2-5,10H2,1H3.
What are the key properties of 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone?
2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone has a molecular weight of 295.22 g/mol, XLogP of 4.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(4-methylcyclohexyl)phenyl]ethanone is sourced from PubChem (CID 141124897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).