2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone

C12H21BrO — CID 87494796

IUPAC2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
SMILESCC1(C)CC(C(=O)CBr)CC(C)(C)C1
InChIInChI=1S/C12H21BrO/c1-11(2)5-9(10(14)7-13)6-12(3,4)8-11/h9H,5-8H2,1-4H3
InChIKeyYIHJNKJXGHECSJ-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.80
Rot. Bonds2

About 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone

2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone (PubChem CID 87494796) has the molecular formula C12H21BrO and a molecular weight of 261.20 g/mol. Its IUPAC name is 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
PubChem CID87494796
Molecular FormulaC12H21BrO
Molecular Weight261.20 g/mol
Exact Mass260.08
IUPAC Name2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone
SMILESCC1(C)CC(C(=O)CBr)CC(C)(C)C1
InChIInChI=1S/C12H21BrO/c1-11(2)5-9(10(14)7-13)6-12(3,4)8-11/h9H,5-8H2,1-4H3
InChIKeyYIHJNKJXGHECSJ-UHFFFAOYSA-N
XLogP3.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.80
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

1-(4-acetylcyclohexyl)-2-bromoethanone
CID 170239235
N-(3,3,5,5-tetramethylcyclohexyl)cyclopropanecarboxamide
CID 112568442
2-bromo-1-(3,3-dinitrocyclopentyl)ethanone
CID 57378826
2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid
CID 139912001
2-bromo-1-(4-ethylcyclohexyl)ethanone
CID 130606092
3,3,5,5-tetramethylcyclooctane-1-carbonyl chloride
CID 123734463
2-bromo-1-(5-methylcyclononyl)ethanone
CID 91064244
2-bromo-1-(2,2,3-trimethylcyclopentyl)ethanone
CID 123701144
3,3,5,5-tetramethylcyclohexane-1-carboximidamide
CID 69183914
3,3,5,5-tetramethylcyclohexan-1-ol;dihydrochloride
CID 141116426
3-oxo-3-[(3,3,5,5-tetramethylcyclohexyl)amino]propanoic acid
CID 103968332
1-(3,3-dimethylcyclopentyl)butan-1-one
CID 83047975

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
The IUPAC name of 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone (CID 87494796) is 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone.
What is the SMILES notation for 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
The canonical SMILES for 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone is CC1(C)CC(C(=O)CBr)CC(C)(C)C1.
What is the InChIKey of 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
The InChIKey is YIHJNKJXGHECSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrO/c1-11(2)5-9(10(14)7-13)6-12(3,4)8-11/h9H,5-8H2,1-4H3.
What are the key properties of 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone?
2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone has a molecular weight of 261.20 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(3,3,5,5-tetramethylcyclohexyl)ethanone is sourced from PubChem (CID 87494796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).