2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

C17H23BrO — CID 25110016

IUPAC2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CBr)c2c(c1)C(C)(C)CC2
InChIInChI=1S/C17H23BrO/c1-16(2,3)11-8-13(15(19)10-18)12-6-7-17(4,5)14(12)9-11/h8-9H,6-7,10H2,1-5H3
InChIKeyGUAYVLRUUJUZHH-UHFFFAOYSA-N
MW323.27 g/mol
LogP4.79
Rot. Bonds2

About 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone

2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone (PubChem CID 25110016) has the molecular formula C17H23BrO and a molecular weight of 323.27 g/mol. Its IUPAC name is 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
PubChem CID25110016
Molecular FormulaC17H23BrO
Molecular Weight323.27 g/mol
Exact Mass322.09
IUPAC Name2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone
SMILESCC(C)(C)c1cc(C(=O)CBr)c2c(c1)C(C)(C)CC2
InChIInChI=1S/C17H23BrO/c1-16(2,3)11-8-13(15(19)10-18)12-6-7-17(4,5)14(12)9-11/h8-9H,6-7,10H2,1-5H3
InChIKeyGUAYVLRUUJUZHH-UHFFFAOYSA-N
XLogP4.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.27
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone?
The IUPAC name of 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone (CID 25110016) is 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone.
What is the SMILES notation for 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone?
The canonical SMILES for 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone is CC(C)(C)c1cc(C(=O)CBr)c2c(c1)C(C)(C)CC2.
What is the InChIKey of 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone?
The InChIKey is GUAYVLRUUJUZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO/c1-16(2,3)11-8-13(15(19)10-18)12-6-7-17(4,5)14(12)9-11/h8-9H,6-7,10H2,1-5H3.
What are the key properties of 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone?
2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone has a molecular weight of 323.27 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone is sourced from PubChem (CID 25110016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).