1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one

C14H15BrO — CID 170466655

IUPAC1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C14H15BrO/c1-11(2)14(16)13-8-6-12(7-9-13)5-3-4-10-15/h6-9,11H,4,10H2,1-2H3
InChIKeyZMWJXDQTGLYLPC-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.66
Rot. Bonds3

About 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one

1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one (PubChem CID 170466655) has the molecular formula C14H15BrO and a molecular weight of 279.18 g/mol. Its IUPAC name is 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
PubChem CID170466655
Molecular FormulaC14H15BrO
Molecular Weight279.18 g/mol
Exact Mass278.03
IUPAC Name1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C14H15BrO/c1-11(2)14(16)13-8-6-12(7-9-13)5-3-4-10-15/h6-9,11H,4,10H2,1-2H3
InChIKeyZMWJXDQTGLYLPC-UHFFFAOYSA-N
XLogP3.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170465992
1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one
CID 155392861
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170467063
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
methyl 4-[2-[2-(4-bromobut-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457256
2-methylpropyl 4-(4-hydroxybut-1-ynyl)benzoate
CID 68845782
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
4-(4-bromobut-1-ynyl)-3-methylbenzoic acid
CID 170466371
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-[[4-(4-bromobut-1-ynyl)phenyl]sulfonylamino]acetic acid
CID 170467064

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one (CID 170466655) is 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(C#CCCBr)cc1.
What is the InChIKey of 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one?
The InChIKey is ZMWJXDQTGLYLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO/c1-11(2)14(16)13-8-6-12(7-9-13)5-3-4-10-15/h6-9,11H,4,10H2,1-2H3.
What are the key properties of 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one?
1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one has a molecular weight of 279.18 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 170466655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).