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

C16H21BrO — CID 102133235

IUPAC2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
SMILESCCC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C16H21BrO/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(18)11-17/h7-10,12-13H,2-6,11H2,1H3
InChIKeyHHQBRLPSTLXCBY-UHFFFAOYSA-N
MW309.25 g/mol
LogP4.95
Rot. Bonds4

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

2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone (PubChem CID 102133235) has the molecular formula C16H21BrO and a molecular weight of 309.25 g/mol. Its IUPAC name is 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
PubChem CID102133235
Molecular FormulaC16H21BrO
Molecular Weight309.25 g/mol
Exact Mass308.08
IUPAC Name2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone
SMILESCCC1CCC(c2ccc(C(=O)CBr)cc2)CC1
InChIInChI=1S/C16H21BrO/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(18)11-17/h7-10,12-13H,2-6,11H2,1H3
InChIKeyHHQBRLPSTLXCBY-UHFFFAOYSA-N
XLogP4.95
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.25
LogP ≤ 54.95
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-pentylcyclohexyl)phenyl]ethanone
CID 74655430
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ethyl 2-[4-[4-(2-bromoacetyl)phenyl]cyclohexyl]acetate
CID 86634685
2-bromo-1-(4-cyclohexylphenyl)ethanone
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1-[(E)-1,2-difluoro-2-(4-methylphenyl)ethenyl]-4-(4-ethylcyclohexyl)benzene
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone (CID 102133235) is 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone is CCC1CCC(c2ccc(C(=O)CBr)cc2)CC1.
What is the InChIKey of 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone?
The InChIKey is HHQBRLPSTLXCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrO/c1-2-12-3-5-13(6-4-12)14-7-9-15(10-8-14)16(18)11-17/h7-10,12-13H,2-6,11H2,1H3.
What are the key properties of 2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone?
2-bromo-1-[4-(4-ethylcyclohexyl)phenyl]ethanone has a molecular weight of 309.25 g/mol, XLogP of 4.95, 4 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-ethylcyclohexyl)phenyl]ethanone is sourced from PubChem (CID 102133235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).