1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one

C11H12BrFO2 — CID 134616559

IUPAC1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
SMILESCCOc1cccc(CC(=O)CBr)c1F
InChIInChI=1S/C11H12BrFO2/c1-2-15-10-5-3-4-8(11(10)13)6-9(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeyBGDSQOYBALRZOR-UHFFFAOYSA-N
MW275.12 g/mol
LogP2.73
Rot. Bonds5

About 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one

1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one (PubChem CID 134616559) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
PubChem CID134616559
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
SMILESCCOc1cccc(CC(=O)CBr)c1F
InChIInChI=1S/C11H12BrFO2/c1-2-15-10-5-3-4-8(11(10)13)6-9(14)7-12/h3-5H,2,6-7H2,1H3
InChIKeyBGDSQOYBALRZOR-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134624784
3-ethoxy-2-fluorobenzoate
CID 86306838
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
1-bromo-3-(2-ethoxy-5-iodophenyl)propan-2-one
CID 134616284
4-(3-ethoxy-2-fluorophenyl)butyl 2-methylpropanoate
CID 158462804
1-bromo-3-[4-(difluoromethyl)-2-ethoxyphenyl]propan-2-one
CID 134616696
1-bromo-3-[2-ethoxy-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616279
1-ethoxy-2-fluoro-3-methylbenzene
CID 59732440
1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
1-chloro-3-(3-ethoxy-2-methylphenyl)propan-2-one
CID 134616941
1-bromo-3-(2-chloro-3-ethylphenyl)propan-2-one
CID 134616222

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one (CID 134616559) is 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one is CCOc1cccc(CC(=O)CBr)c1F.
What is the InChIKey of 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one?
The InChIKey is BGDSQOYBALRZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-2-15-10-5-3-4-8(11(10)13)6-9(14)7-12/h3-5H,2,6-7H2,1H3.
What are the key properties of 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one?
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one has a molecular weight of 275.12 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one is sourced from PubChem (CID 134616559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).