2-bromo-1-(4-tert-butylphenyl)butan-1-one

C14H19BrO — CID 63386110

IUPAC2-bromo-1-(4-tert-butylphenyl)butan-1-one
SMILESCCC(Br)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19BrO/c1-5-12(15)13(16)10-6-8-11(9-7-10)14(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyONZNTMJROSKEJR-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.34
Rot. Bonds3

About 2-bromo-1-(4-tert-butylphenyl)butan-1-one

2-bromo-1-(4-tert-butylphenyl)butan-1-one (PubChem CID 63386110) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-bromo-1-(4-tert-butylphenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(4-tert-butylphenyl)butan-1-one
PubChem CID63386110
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name2-bromo-1-(4-tert-butylphenyl)butan-1-one
SMILESCCC(Br)C(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C14H19BrO/c1-5-12(15)13(16)10-6-8-11(9-7-10)14(2,3)4/h6-9,12H,5H2,1-4H3
InChIKeyONZNTMJROSKEJR-UHFFFAOYSA-N
XLogP4.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-tert-butylphenyl)-2-methylbutan-1-one
CID 13467807
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
2-bromo-1-(4-methylsulfanylphenyl)butan-1-one
CID 54032357
2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
N-[4-[(2R)-2-bromobutanoyl]phenyl]acetamide
CID 95380737
1-(4-tert-butylphenyl)-2-methylpentan-1-one
CID 43160032
N-[4-(2-bromobutanoyl)phenyl]propanamide
CID 82136336
N-[4-(2-bromobutanoyl)phenyl]-2-ethylbutanamide
CID 82258769
1-(4-tert-butylphenyl)-2-(propylamino)propan-1-one
CID 82100622
2-bromo-1-thiophen-3-ylbutan-1-one
CID 59598618
1-(4-tert-butylphenyl)-2-(methylamino)propan-1-one
CID 82100647
1-(4-tert-butylphenyl)-2,3-diphenylpropan-1-one
CID 135032816

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-tert-butylphenyl)butan-1-one?
The IUPAC name of 2-bromo-1-(4-tert-butylphenyl)butan-1-one (CID 63386110) is 2-bromo-1-(4-tert-butylphenyl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(4-tert-butylphenyl)butan-1-one?
The canonical SMILES for 2-bromo-1-(4-tert-butylphenyl)butan-1-one is CCC(Br)C(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-bromo-1-(4-tert-butylphenyl)butan-1-one?
The InChIKey is ONZNTMJROSKEJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-5-12(15)13(16)10-6-8-11(9-7-10)14(2,3)4/h6-9,12H,5H2,1-4H3.
What are the key properties of 2-bromo-1-(4-tert-butylphenyl)butan-1-one?
2-bromo-1-(4-tert-butylphenyl)butan-1-one has a molecular weight of 283.21 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-tert-butylphenyl)butan-1-one is sourced from PubChem (CID 63386110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).