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

C12H10BrFO — CID 107957339

IUPAC1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H10BrFO/c1-2-3-4-8-11(15)9-6-5-7-10(13)12(9)14/h1,5-7H,3-4,8H2
InChIKeyGTIAINTVFFXOQU-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.57
Rot. Bonds4

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

1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one (PubChem CID 107957339) has the molecular formula C12H10BrFO and a molecular weight of 269.11 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
PubChem CID107957339
Molecular FormulaC12H10BrFO
Molecular Weight269.11 g/mol
Exact Mass267.99
IUPAC Name1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H10BrFO/c1-2-3-4-8-11(15)9-6-5-7-10(13)12(9)14/h1,5-7H,3-4,8H2
InChIKeyGTIAINTVFFXOQU-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
CID 115798699
3-amino-1-(3-bromo-2-fluorophenyl)propan-1-one
CID 106647099
1-(3-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 89480353
1-(5-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 114894242
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831
1-(3-bromo-2-fluorophenyl)-2-(2,6-dichlorophenyl)ethanone
CID 106644761
1-(2-bromo-3,4-difluorophenyl)pent-4-yn-1-one
CID 107538046
1-(3-bromo-2-fluorophenyl)-3-thiophen-3-ylpropan-1-one
CID 107957142
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
3-amino-1-(3-bromo-2-fluorophenyl)butan-1-one
CID 106647112
2-(3-bromo-2,6-difluorophenyl)-1-(3-bromo-2-fluorophenyl)ethanone
CID 106267622
3-bromo-2-fluorobenzoyl isothiocyanate
CID 107957059

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one (CID 107957339) is 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one is C#CCCCC(=O)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one?
The InChIKey is GTIAINTVFFXOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO/c1-2-3-4-8-11(15)9-6-5-7-10(13)12(9)14/h1,5-7H,3-4,8H2.
What are the key properties of 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one?
1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one has a molecular weight of 269.11 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one is sourced from PubChem (CID 107957339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).