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

C12H10BrFO — CID 114905936

IUPAC1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H10BrFO/c1-2-3-4-5-12(15)10-7-6-9(13)8-11(10)14/h6-8H,4-5H2,1H3
InChIKeyMDXJPYXUQIHNSP-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.57
Rot. Bonds3

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

1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one (PubChem CID 114905936) has the molecular formula C12H10BrFO and a molecular weight of 269.11 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
PubChem CID114905936
Molecular FormulaC12H10BrFO
Molecular Weight269.11 g/mol
Exact Mass267.99
IUPAC Name1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
SMILESCC#CCCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C12H10BrFO/c1-2-3-4-5-12(15)10-7-6-9(13)8-11(10)14/h6-8H,4-5H2,1H3
InChIKeyMDXJPYXUQIHNSP-UHFFFAOYSA-N
XLogP3.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
1-(5-bromo-2-methylphenyl)hex-4-yn-1-one
CID 115801638
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
1-(2-chloro-4-fluorophenyl)hex-4-yn-1-one
CID 104803171
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
1-(3-bromophenyl)hex-4-yn-1-one
CID 104803054
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726632
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650
4-(5-bromo-2-fluorophenyl)-4-oxobutanenitrile
CID 43608246
1-(2,5-dibromothiophen-3-yl)hex-4-yn-1-one
CID 107967788

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one (CID 114905936) is 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one is CC#CCCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one?
The InChIKey is MDXJPYXUQIHNSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO/c1-2-3-4-5-12(15)10-7-6-9(13)8-11(10)14/h6-8H,4-5H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one?
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one has a molecular weight of 269.11 g/mol, XLogP of 3.57, 3 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)hex-4-yn-1-one is sourced from PubChem (CID 114905936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).