2-bromo-1-(2,5-diethylphenyl)butan-1-one

C14H19BrO — CID 63385919

IUPAC2-bromo-1-(2,5-diethylphenyl)butan-1-one
SMILESCCc1ccc(CC)c(C(=O)C(Br)CC)c1
InChIInChI=1S/C14H19BrO/c1-4-10-7-8-11(5-2)12(9-10)14(16)13(15)6-3/h7-9,13H,4-6H2,1-3H3
InChIKeyYEMVGIHJVDVYEL-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.17
Rot. Bonds5

About 2-bromo-1-(2,5-diethylphenyl)butan-1-one

2-bromo-1-(2,5-diethylphenyl)butan-1-one (PubChem CID 63385919) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-bromo-1-(2,5-diethylphenyl)butan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2,5-diethylphenyl)butan-1-one
PubChem CID63385919
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name2-bromo-1-(2,5-diethylphenyl)butan-1-one
SMILESCCc1ccc(CC)c(C(=O)C(Br)CC)c1
InChIInChI=1S/C14H19BrO/c1-4-10-7-8-11(5-2)12(9-10)14(16)13(15)6-3/h7-9,13H,4-6H2,1-3H3
InChIKeyYEMVGIHJVDVYEL-UHFFFAOYSA-N
XLogP4.17
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.17
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-(2,5-diethylphenyl)-2-methylsulfonylpropan-1-one
CID 104518163
(2,5-diethylbenzoyl) 2,5-diethylbenzoate
CID 150438529
2,5-diethylbenzoyl iodide
CID 139959906
2-(2-aminophenoxy)-1-(2,5-diethylphenyl)butan-1-one
CID 46307367
(2R)-2-bromo-1-(2,4-dimethylphenyl)butan-1-one
CID 94723808
propyl 2,5-diethylbenzoate
CID 22448167
(2-amino-5-methylphenyl)-(2,5-diethylphenyl)methanone
CID 65456262
1-(2,5-diethylphenyl)decan-1-one
CID 65448938
(2S)-3-(2-bromo-4-ethylphenyl)-2-methylpropanoic acid
CID 129411362
5-(2,5-diethylphenyl)-4-methylpentan-2-one
CID 83920938
1-(2-amino-5-ethylphenyl)-2-chloropropan-1-one
CID 130983756
2-[2-(2-bromopropanoyl)-4-(hydroxymethyl)phenyl]acetic acid
CID 170837972

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,5-diethylphenyl)butan-1-one?
The IUPAC name of 2-bromo-1-(2,5-diethylphenyl)butan-1-one (CID 63385919) is 2-bromo-1-(2,5-diethylphenyl)butan-1-one.
What is the SMILES notation for 2-bromo-1-(2,5-diethylphenyl)butan-1-one?
The canonical SMILES for 2-bromo-1-(2,5-diethylphenyl)butan-1-one is CCc1ccc(CC)c(C(=O)C(Br)CC)c1.
What is the InChIKey of 2-bromo-1-(2,5-diethylphenyl)butan-1-one?
The InChIKey is YEMVGIHJVDVYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-4-10-7-8-11(5-2)12(9-10)14(16)13(15)6-3/h7-9,13H,4-6H2,1-3H3.
What are the key properties of 2-bromo-1-(2,5-diethylphenyl)butan-1-one?
2-bromo-1-(2,5-diethylphenyl)butan-1-one has a molecular weight of 283.21 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,5-diethylphenyl)butan-1-one is sourced from PubChem (CID 63385919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).