1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one

C12H14BrFO2 — CID 83224979

IUPAC1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
SMILESCCOC(C(=O)CC)c1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFO2/c1-3-11(15)12(16-4-2)9-6-5-8(13)7-10(9)14/h5-7,12H,3-4H2,1-2H3
InChIKeyYRYJMPSYVPRBQY-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.64
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one

1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one (PubChem CID 83224979) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
PubChem CID83224979
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one
SMILESCCOC(C(=O)CC)c1ccc(Br)cc1F
InChIInChI=1S/C12H14BrFO2/c1-3-11(15)12(16-4-2)9-6-5-8(13)7-10(9)14/h5-7,12H,3-4H2,1-2H3
InChIKeyYRYJMPSYVPRBQY-UHFFFAOYSA-N
XLogP3.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-difluorophenyl)-1-methoxybutan-2-one
CID 83225368
ethyl (2R,3R)-3-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 70316429
ethyl (3S)-3-amino-3-(4-bromo-2-fluorophenyl)-2-fluoropropanoate
CID 171246056
1-ethoxy-1-(3-fluoro-4-methylphenyl)butan-2-one
CID 83226776
1-(4-bromo-2-fluorophenyl)-4,4-diethoxybutane-1,3-dione
CID 82967020
2-(5-bromo-2-fluorophenyl)pentan-3-one
CID 82973911
ethyl 3-(4-bromo-2-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62399012
ethyl 4-(4-bromo-2-fluorophenyl)-4-fluorobutanoate
CID 142867184
2-(4-bromo-2-fluorophenyl)butanal
CID 130820553
(2R)-2-ethoxy-2-(2,4,5-trifluorophenyl)acetic acid
CID 90729397
2-(4-bromo-2-fluorophenyl)propanoic acid
CID 67119220
ethyl 2-(4-bromo-2-fluorophenyl)-2-hydroxyacetate;trimethylsilylformonitrile
CID 158190195

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one (CID 83224979) is 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one is CCOC(C(=O)CC)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one?
The InChIKey is YRYJMPSYVPRBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-3-11(15)12(16-4-2)9-6-5-8(13)7-10(9)14/h5-7,12H,3-4H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one?
1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one has a molecular weight of 289.14 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-1-ethoxybutan-2-one is sourced from PubChem (CID 83224979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).