1-(3-tert-butyl-2,5-dichlorophenyl)ethanone

C12H14Cl2O — CID 170078691

IUPAC1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
SMILESCC(=O)c1cc(Cl)cc(C(C)(C)C)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-7(15)9-5-8(13)6-10(11(9)14)12(2,3)4/h5-6H,1-4H3
InChIKeyDQIQORKHPNMVKL-UHFFFAOYSA-N
MW245.15 g/mol
LogP4.49
Rot. Bonds1

About 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone

1-(3-tert-butyl-2,5-dichlorophenyl)ethanone (PubChem CID 170078691) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone.

Molecular Properties

Compound Name1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
PubChem CID170078691
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name1-(3-tert-butyl-2,5-dichlorophenyl)ethanone
SMILESCC(=O)c1cc(Cl)cc(C(C)(C)C)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-7(15)9-5-8(13)6-10(11(9)14)12(2,3)4/h5-6H,1-4H3
InChIKeyDQIQORKHPNMVKL-UHFFFAOYSA-N
XLogP4.49
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone?
The IUPAC name of 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone (CID 170078691) is 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone.
What is the SMILES notation for 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone?
The canonical SMILES for 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone is CC(=O)c1cc(Cl)cc(C(C)(C)C)c1Cl.
What is the InChIKey of 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone?
The InChIKey is DQIQORKHPNMVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-7(15)9-5-8(13)6-10(11(9)14)12(2,3)4/h5-6H,1-4H3.
What are the key properties of 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone?
1-(3-tert-butyl-2,5-dichlorophenyl)ethanone has a molecular weight of 245.15 g/mol, XLogP of 4.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-2,5-dichlorophenyl)ethanone is sourced from PubChem (CID 170078691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).