1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one

C9H4BrFO — CID 114978563

IUPAC1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C9H4BrFO/c1-2-9(12)7-4-3-6(11)5-8(7)10/h1,3-5H
InChIKeyBFKQGKLIZSTZMX-UHFFFAOYSA-N
MW227.03 g/mol
LogP2.40
Rot. Bonds1

About 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one

1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one (PubChem CID 114978563) has the molecular formula C9H4BrFO and a molecular weight of 227.03 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
PubChem CID114978563
Molecular FormulaC9H4BrFO
Molecular Weight227.03 g/mol
Exact Mass225.94
IUPAC Name1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C9H4BrFO/c1-2-9(12)7-4-3-6(11)5-8(7)10/h1,3-5H
InChIKeyBFKQGKLIZSTZMX-UHFFFAOYSA-N
XLogP2.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.03
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
2-bromo-4-fluorobenzohydrazide
CID 16780865
cyanomethyl 2-bromo-4-fluorobenzoate
CID 146417221
2-bromo-4-fluoro-N-(4-fluorophenyl)-N-methylbenzamide
CID 61063397
(2-bromo-4-fluorophenyl)-cyclohexylmethanone
CID 114962193
2-amino-1-(2-bromo-4-fluorophenyl)propan-1-one
CID 84705510
2-bromo-4,5-difluorobenzoic acid;2-bromo-4-fluorobenzoic acid
CID 175275604
1-(2-bromo-4-fluorophenyl)pent-3-yn-1-one
CID 114964942
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
2-bromo-4-fluoro-N-methyl-N-phenylbenzamide
CID 24710295
1-(2,3,4-trifluorophenyl)prop-2-yn-1-one
CID 114978534
[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
CID 164966859

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one (CID 114978563) is 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one is C#CC(=O)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one?
The InChIKey is BFKQGKLIZSTZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrFO/c1-2-9(12)7-4-3-6(11)5-8(7)10/h1,3-5H.
What are the key properties of 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one?
1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one has a molecular weight of 227.03 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one is sourced from PubChem (CID 114978563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).