2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone

C19H25BrO — CID 176947394

IUPAC2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone
SMILESCc1cccc(C(Br)C(=O)C2CCC2)c1C1CCCCC1
InChIInChI=1S/C19H25BrO/c1-13-7-5-12-16(17(13)14-8-3-2-4-9-14)18(20)19(21)15-10-6-11-15/h5,7,12,14-15,18H,2-4,6,8-11H2,1H3
InChIKeyZDHWTWFRZHCYFL-UHFFFAOYSA-N
MW349.31 g/mol
LogP5.85
Rot. Bonds4

About 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone

2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone (PubChem CID 176947394) has the molecular formula C19H25BrO and a molecular weight of 349.31 g/mol. Its IUPAC name is 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone
PubChem CID176947394
Molecular FormulaC19H25BrO
Molecular Weight349.31 g/mol
Exact Mass348.11
IUPAC Name2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone
SMILESCc1cccc(C(Br)C(=O)C2CCC2)c1C1CCCCC1
InChIInChI=1S/C19H25BrO/c1-13-7-5-12-16(17(13)14-8-3-2-4-9-14)18(20)19(21)15-10-6-11-15/h5,7,12,14-15,18H,2-4,6,8-11H2,1H3
InChIKeyZDHWTWFRZHCYFL-UHFFFAOYSA-N
XLogP5.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.31
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone?
The IUPAC name of 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone (CID 176947394) is 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone.
What is the SMILES notation for 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone?
The canonical SMILES for 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone is Cc1cccc(C(Br)C(=O)C2CCC2)c1C1CCCCC1.
What is the InChIKey of 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone?
The InChIKey is ZDHWTWFRZHCYFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO/c1-13-7-5-12-16(17(13)14-8-3-2-4-9-14)18(20)19(21)15-10-6-11-15/h5,7,12,14-15,18H,2-4,6,8-11H2,1H3.
What are the key properties of 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone?
2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone has a molecular weight of 349.31 g/mol, XLogP of 5.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-cyclobutyl-2-(2-cyclohexyl-3-methylphenyl)ethanone is sourced from PubChem (CID 176947394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).