1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone

C12H14Cl2O — CID 22760488

IUPAC1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
SMILESCC(C)(C)c1cc(C(=O)CCl)ccc1Cl
InChIInChI=1S/C12H14Cl2O/c1-12(2,3)9-6-8(11(15)7-13)4-5-10(9)14/h4-6H,7H2,1-3H3
InChIKeyZSUXABDLAXEANC-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.06
Rot. Bonds2

About 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone

1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone (PubChem CID 22760488) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
PubChem CID22760488
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone
SMILESCC(C)(C)c1cc(C(=O)CCl)ccc1Cl
InChIInChI=1S/C12H14Cl2O/c1-12(2,3)9-6-8(11(15)7-13)4-5-10(9)14/h4-6H,7H2,1-3H3
InChIKeyZSUXABDLAXEANC-UHFFFAOYSA-N
XLogP4.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone 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 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone?
The IUPAC name of 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone (CID 22760488) is 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone is CC(C)(C)c1cc(C(=O)CCl)ccc1Cl.
What is the InChIKey of 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone?
The InChIKey is ZSUXABDLAXEANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-12(2,3)9-6-8(11(15)7-13)4-5-10(9)14/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone?
1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone has a molecular weight of 245.15 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-chlorophenyl)-2-chloroethanone is sourced from PubChem (CID 22760488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).