2-bromo-4,4-diphenylcyclohexan-1-one

C18H17BrO — CID 68684399

IUPAC2-bromo-4,4-diphenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)(c2ccccc2)CC1Br
InChIInChI=1S/C18H17BrO/c19-16-13-18(12-11-17(16)20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyIPGQCGUVCWKFFK-UHFFFAOYSA-N
MW329.24 g/mol
LogP4.49
Rot. Bonds2

About 2-bromo-4,4-diphenylcyclohexan-1-one

2-bromo-4,4-diphenylcyclohexan-1-one (PubChem CID 68684399) has the molecular formula C18H17BrO and a molecular weight of 329.24 g/mol. Its IUPAC name is 2-bromo-4,4-diphenylcyclohexan-1-one.

Molecular Properties

Compound Name2-bromo-4,4-diphenylcyclohexan-1-one
PubChem CID68684399
Molecular FormulaC18H17BrO
Molecular Weight329.24 g/mol
Exact Mass328.05
IUPAC Name2-bromo-4,4-diphenylcyclohexan-1-one
SMILESO=C1CCC(c2ccccc2)(c2ccccc2)CC1Br
InChIInChI=1S/C18H17BrO/c19-16-13-18(12-11-17(16)20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2
InChIKeyIPGQCGUVCWKFFK-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 54.49
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-4,4-diphenylcyclohexan-1-one?
The IUPAC name of 2-bromo-4,4-diphenylcyclohexan-1-one (CID 68684399) is 2-bromo-4,4-diphenylcyclohexan-1-one.
What is the SMILES notation for 2-bromo-4,4-diphenylcyclohexan-1-one?
The canonical SMILES for 2-bromo-4,4-diphenylcyclohexan-1-one is O=C1CCC(c2ccccc2)(c2ccccc2)CC1Br.
What is the InChIKey of 2-bromo-4,4-diphenylcyclohexan-1-one?
The InChIKey is IPGQCGUVCWKFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO/c19-16-13-18(12-11-17(16)20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16H,11-13H2.
What are the key properties of 2-bromo-4,4-diphenylcyclohexan-1-one?
2-bromo-4,4-diphenylcyclohexan-1-one has a molecular weight of 329.24 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4,4-diphenylcyclohexan-1-one is sourced from PubChem (CID 68684399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).