1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one

C12H14BrFO2 — CID 64540053

IUPAC1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
SMILESCCOC(C)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-3-16-8(2)12(15)6-9-4-5-10(14)7-11(9)13/h4-5,7-8H,3,6H2,1-2H3
InChIKeyRFONHYUFKSWBOD-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.12
Rot. Bonds5

About 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one

1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one (PubChem CID 64540053) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
PubChem CID64540053
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
SMILESCCOC(C)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C12H14BrFO2/c1-3-16-8(2)12(15)6-9-4-5-10(14)7-11(9)13/h4-5,7-8H,3,6H2,1-2H3
InChIKeyRFONHYUFKSWBOD-UHFFFAOYSA-N
XLogP3.12
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 ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
CID 116707531
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708626
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458428
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
1-(2-bromo-4-fluorophenyl)-3-ethoxy-4-methylpentan-2-ol
CID 116712395
3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine
CID 79496447
1-(2-bromo-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713553
1-(2-bromo-4-fluorophenyl)-3-methylbut-3-en-2-one
CID 103446388
5-amino-1-(2-bromo-4-fluorophenyl)-4-methylpentan-2-one
CID 116596500
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
(E)-1-(2-bromo-4-fluorophenyl)hex-3-en-2-one
CID 103454213
(2S)-2-ethoxy-N-[(4-fluoro-2-methoxyphenyl)methyl]propanamide
CID 126439717

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one (CID 64540053) is 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one is CCOC(C)C(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one?
The InChIKey is RFONHYUFKSWBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-3-16-8(2)12(15)6-9-4-5-10(14)7-11(9)13/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one?
1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one has a molecular weight of 289.14 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one is sourced from PubChem (CID 64540053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).