1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one

C11H8BrFO — CID 114905951

IUPAC1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H8BrFO/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h5-7H,4H2,1H3
InChIKeyHJDGOWMINJEVLJ-UHFFFAOYSA-N
MW255.09 g/mol
LogP3.18
Rot. Bonds2

About 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one

1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one (PubChem CID 114905951) has the molecular formula C11H8BrFO and a molecular weight of 255.09 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
PubChem CID114905951
Molecular FormulaC11H8BrFO
Molecular Weight255.09 g/mol
Exact Mass253.97
IUPAC Name1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H8BrFO/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h5-7H,4H2,1H3
InChIKeyHJDGOWMINJEVLJ-UHFFFAOYSA-N
XLogP3.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.09
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(2-bromo-4-fluorophenyl)pent-3-yn-1-one
CID 114964942
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
1-(3-bromophenyl)pent-3-yn-1-one
CID 62310173
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86618605
1-(2-chloro-4-methylphenyl)pent-3-yn-1-one
CID 106864833
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
CID 90436030
1-(4-bromo-2-fluorophenyl)-2-(4-fluoro-2-methylphenyl)ethanone
CID 114905857
1-(4-bromo-2-fluorophenyl)-2-(4-tert-butylphenyl)ethanone
CID 114905791

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one (CID 114905951) is 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one is CC#CCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one?
The InChIKey is HJDGOWMINJEVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrFO/c1-2-3-4-11(14)9-6-5-8(12)7-10(9)13/h5-7H,4H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one?
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one has a molecular weight of 255.09 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one is sourced from PubChem (CID 114905951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).