1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one

C14H19BrO — CID 114329579

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H19BrO/c1-5-11(6-2)14(16)12-7-9(3)13(15)10(4)8-12/h7-8,11H,5-6H2,1-4H3
InChIKeyDZSGSVSZHRALCO-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.68
Rot. Bonds4

About 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one

1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one (PubChem CID 114329579) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
PubChem CID114329579
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C14H19BrO/c1-5-11(6-2)14(16)12-7-9(3)13(15)10(4)8-12/h7-8,11H,5-6H2,1-4H3
InChIKeyDZSGSVSZHRALCO-UHFFFAOYSA-N
XLogP4.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one (CID 114329579) is 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one?
The InChIKey is DZSGSVSZHRALCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-5-11(6-2)14(16)12-7-9(3)13(15)10(4)8-12/h7-8,11H,5-6H2,1-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one?
1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one has a molecular weight of 283.21 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 114329579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).