1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone

C13H14BrFO3 — CID 122502828

IUPAC1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone
SMILESC=C[C@@H](COC)OCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFO3/c1-3-10(7-17-2)18-8-13(16)11-6-9(14)4-5-12(11)15/h3-6,10H,1,7-8H2,2H3/t10-/m0/s1
InChIKeyIXJYQWRTYMGFGK-JTQLQIEISA-N
MW317.15 g/mol
LogP2.99
Rot. Bonds7

About 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone

1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone (PubChem CID 122502828) has the molecular formula C13H14BrFO3 and a molecular weight of 317.15 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone
PubChem CID122502828
Molecular FormulaC13H14BrFO3
Molecular Weight317.15 g/mol
Exact Mass316.01
IUPAC Name1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone
SMILESC=C[C@@H](COC)OCC(=O)c1cc(Br)ccc1F
InChIInChI=1S/C13H14BrFO3/c1-3-10(7-17-2)18-8-13(16)11-6-9(14)4-5-12(11)15/h3-6,10H,1,7-8H2,2H3/t10-/m0/s1
InChIKeyIXJYQWRTYMGFGK-JTQLQIEISA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.15
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-fluorophenyl)prop-2-en-1-one
CID 83643848
1-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589827
3-amino-1-(5-bromo-2-fluorophenyl)-4-methylpentan-1-one
CID 116606355
4-amino-1-(5-bromo-2-fluorophenyl)-3-methylbutan-1-one
CID 116596644
5-bromo-2-fluoro-N-(2-methoxypropyl)benzamide
CID 102698343
6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydro-1H-furo[3,4-c][1,2]oxazole;1-[6a-(5-bromo-2-fluorophenyl)-4-(methoxymethyl)-3,3a,4,6-tetrahydrofuro[3,4-c][1,2]oxazol-1-yl]ethanone;1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone;(NE)-N-[1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethylidene]hydroxylamine;methane;(2S)-1-methoxybut-3-en-2-ol;2-[(2S)-1-methoxybut-3-en-2-yl]oxy-1-morpholin-4-ylethanone
CID 172976033
5-bromo-2-fluoro-N-[2-(2-methoxyethylamino)-2-oxoethyl]benzamide
CID 113219434
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
CID 116553327
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
2-(4-bromo-2-fluorophenoxy)-1-(2,5-difluorophenyl)ethanone
CID 60626920
1-(5-bromo-2-fluorophenyl)-2-fluoro-2-methylpropan-1-one
CID 126982063

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone (CID 122502828) is 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone is C=C[C@@H](COC)OCC(=O)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone?
The InChIKey is IXJYQWRTYMGFGK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14BrFO3/c1-3-10(7-17-2)18-8-13(16)11-6-9(14)4-5-12(11)15/h3-6,10H,1,7-8H2,2H3/t10-/m0/s1.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone?
1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone has a molecular weight of 317.15 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-2-[(2S)-1-methoxybut-3-en-2-yl]oxyethanone is sourced from PubChem (CID 122502828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).