1-(2-bromo-5-fluorophenyl)hex-5-en-1-one

C12H12BrFO — CID 114974818

IUPAC1-(2-bromo-5-fluorophenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h2,6-8H,1,3-5H2
InChIKeyZOSHBUFXACPEGA-UHFFFAOYSA-N
MW271.13 g/mol
LogP4.13
Rot. Bonds5

About 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one

1-(2-bromo-5-fluorophenyl)hex-5-en-1-one (PubChem CID 114974818) has the molecular formula C12H12BrFO and a molecular weight of 271.13 g/mol. Its IUPAC name is 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-fluorophenyl)hex-5-en-1-one
PubChem CID114974818
Molecular FormulaC12H12BrFO
Molecular Weight271.13 g/mol
Exact Mass270.01
IUPAC Name1-(2-bromo-5-fluorophenyl)hex-5-en-1-one
SMILESC=CCCCC(=O)c1cc(F)ccc1Br
InChIInChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h2,6-8H,1,3-5H2
InChIKeyZOSHBUFXACPEGA-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.13
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[5-fluoro-2-(trifluoromethyl)phenyl]oct-7-en-1-one
CID 107008348
1-(2-bromo-5-fluorophenyl)pent-4-yn-1-one
CID 114972824
1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-en-1-one
CID 114974910
1-(2-bromo-5-fluorophenyl)ethanone
CID 22736080
1-(4-fluorophenyl)oct-7-en-1-one
CID 76810289
1-(4-fluorophenyl)oct-7-en-1-one
CID 58518883
1-(3,5-dibromophenyl)hex-5-en-1-one
CID 107976917
1-(2-bromo-5-fluorophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376889
1-(2,4-dibromophenyl)pent-4-en-1-one
CID 107944518
1-(2,5-difluorophenyl)-4-hydroxybutan-1-one
CID 70946452
1-(4-amino-3-fluorophenyl)hex-5-en-1-one
CID 116547272
1-(5-fluoro-2-hept-6-enoxyphenyl)ethanone
CID 107007278

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one?
The IUPAC name of 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one (CID 114974818) is 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one.
What is the SMILES notation for 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one?
The canonical SMILES for 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one is C=CCCCC(=O)c1cc(F)ccc1Br.
What is the InChIKey of 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one?
The InChIKey is ZOSHBUFXACPEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO/c1-2-3-4-5-12(15)10-8-9(14)6-7-11(10)13/h2,6-8H,1,3-5H2.
What are the key properties of 1-(2-bromo-5-fluorophenyl)hex-5-en-1-one?
1-(2-bromo-5-fluorophenyl)hex-5-en-1-one has a molecular weight of 271.13 g/mol, XLogP of 4.13, 5 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)hex-5-en-1-one is sourced from PubChem (CID 114974818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).