1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one

C15H8BrFO — CID 164665402

IUPAC1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1cc(F)ccc1Br
InChIInChI=1S/C15H8BrFO/c16-14-8-7-12(17)10-13(14)15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H
InChIKeyKWNPVJPBCNWAJE-UHFFFAOYSA-N
MW303.13 g/mol
LogP3.82
Rot. Bonds1

About 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one

1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one (PubChem CID 164665402) has the molecular formula C15H8BrFO and a molecular weight of 303.13 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one
PubChem CID164665402
Molecular FormulaC15H8BrFO
Molecular Weight303.13 g/mol
Exact Mass301.97
IUPAC Name1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one
SMILESO=C(C#Cc1ccccc1)c1cc(F)ccc1Br
InChIInChI=1S/C15H8BrFO/c16-14-8-7-12(17)10-13(14)15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H
InChIKeyKWNPVJPBCNWAJE-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 53.82
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-(6-bromo-1,3-benzodioxol-5-yl)-3-phenylprop-2-yn-1-one;1-(2,6-dibromophenyl)-3-phenylprop-2-yn-1-one
CID 162740013
1-(2-chlorophenyl)-3-(4-fluorophenyl)prop-2-yn-1-one
CID 166445967
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
(2-bromo-5-fluorophenyl)-(2-chlorophenyl)methanone
CID 114963342
2-[(2-bromo-5-fluorobenzoyl)amino]benzoic acid
CID 16773060
(2-bromophenyl)-(2,5-difluorophenyl)methanone
CID 43159861
1-(2-bromo-5-fluorophenyl)pent-4-yn-1-one
CID 114972824
1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
CID 114978563
(2-bromo-5-fluorophenyl)-(2,3-dihydro-1H-inden-2-yl)methanone
CID 106893007
(2-bromophenyl)-(2-chloro-5-fluorophenyl)methanone
CID 105394203
(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
1-(2-bromo-5-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376889

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one (CID 164665402) is 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one is O=C(C#Cc1ccccc1)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one?
The InChIKey is KWNPVJPBCNWAJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8BrFO/c16-14-8-7-12(17)10-13(14)15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H.
What are the key properties of 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one?
1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one has a molecular weight of 303.13 g/mol, XLogP of 3.82, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-fluorophenyl)-3-phenylprop-2-yn-1-one is sourced from PubChem (CID 164665402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).