1-(4-bromocyclohexyl)ethanone

C8H13BrO — CID 118688836

IUPAC1-(4-bromocyclohexyl)ethanone
SMILESCC(=O)C1CCC(Br)CC1
InChIInChI=1S/C8H13BrO/c1-6(10)7-2-4-8(9)5-3-7/h7-8H,2-5H2,1H3
InChIKeyXYZQFLKOTBIVPW-UHFFFAOYSA-N
MW205.09 g/mol
LogP2.53
Rot. Bonds1

About 1-(4-bromocyclohexyl)ethanone

1-(4-bromocyclohexyl)ethanone (PubChem CID 118688836) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is 1-(4-bromocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(4-bromocyclohexyl)ethanone
PubChem CID118688836
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Name1-(4-bromocyclohexyl)ethanone
SMILESCC(=O)C1CCC(Br)CC1
InChIInChI=1S/C8H13BrO/c1-6(10)7-2-4-8(9)5-3-7/h7-8H,2-5H2,1H3
InChIKeyXYZQFLKOTBIVPW-UHFFFAOYSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(4-bromocyclohexyl)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

4-acetylcyclohexane-1-carbonyl chloride
CID 118944130
1-(4-acetylcyclohexyl)-2-bromoethanone
CID 170239235
magnesium;bromocyclopropane;diacetate
CID 175020388
1-(4-aminocyclohexyl)ethanone;hydrochloride
CID 66728623
1-(4-methylsulfanylcyclohexyl)ethanone
CID 134374203
ethane;1-(4-propan-2-ylcyclohexyl)ethanone
CID 144871245
1,4,7,10-tetrabromocyclododecane
CID 101410229
1-cyclopentylethanone;propane
CID 145026358
1-(thian-4-yl)ethanone
CID 18715066
1-piperidin-4-ylethanone
CID 2723764
1-(1,1-dioxothian-4-yl)ethanone
CID 18715022
1-(4-bromopiperidin-1-yl)ethanone
CID 22894003

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromocyclohexyl)ethanone?
The IUPAC name of 1-(4-bromocyclohexyl)ethanone (CID 118688836) is 1-(4-bromocyclohexyl)ethanone.
What is the SMILES notation for 1-(4-bromocyclohexyl)ethanone?
The canonical SMILES for 1-(4-bromocyclohexyl)ethanone is CC(=O)C1CCC(Br)CC1.
What is the InChIKey of 1-(4-bromocyclohexyl)ethanone?
The InChIKey is XYZQFLKOTBIVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO/c1-6(10)7-2-4-8(9)5-3-7/h7-8H,2-5H2,1H3.
What are the key properties of 1-(4-bromocyclohexyl)ethanone?
1-(4-bromocyclohexyl)ethanone has a molecular weight of 205.09 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromocyclohexyl)ethanone is sourced from PubChem (CID 118688836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).