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

C11H12BrFO2 — CID 134624784

IUPAC3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
SMILESCCOc1cccc(C(=O)CCBr)c1F
InChIInChI=1S/C11H12BrFO2/c1-2-15-10-5-3-4-8(11(10)13)9(14)6-7-12/h3-5H,2,6-7H2,1H3
InChIKeyBWDNJEBXJBEJFY-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.19
Rot. Bonds5

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

3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one (PubChem CID 134624784) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
PubChem CID134624784
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Name3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
SMILESCCOc1cccc(C(=O)CCBr)c1F
InChIInChI=1S/C11H12BrFO2/c1-2-15-10-5-3-4-8(11(10)13)9(14)6-7-12/h3-5H,2,6-7H2,1H3
InChIKeyBWDNJEBXJBEJFY-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 134658322
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-bromo-1-(2-ethoxy-3-hydroxyphenyl)propan-1-one
CID 134624516
3-ethoxy-2-fluorobenzoate
CID 86306838
3-bromo-1-[2-(difluoromethoxy)-3-ethoxyphenyl]propan-1-one
CID 134624345
2-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one
CID 134618855
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
3-amino-1-(4-ethoxy-2,3-difluorophenyl)propan-1-one
CID 117329949
3-bromo-1-[2-ethoxy-3-(trifluoromethoxy)phenyl]propan-1-one
CID 134624512
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
1-bromo-3-(3-ethoxy-2-fluorophenyl)propan-2-one
CID 134616559
1-(2-ethoxyphenyl)-2-(2-fluoro-3-methylphenoxy)ethanone
CID 107659470

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one (CID 134624784) is 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one is CCOc1cccc(C(=O)CCBr)c1F.
What is the InChIKey of 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one?
The InChIKey is BWDNJEBXJBEJFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-2-15-10-5-3-4-8(11(10)13)9(14)6-7-12/h3-5H,2,6-7H2,1H3.
What are the key properties of 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one?
3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one has a molecular weight of 275.12 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-ethoxy-2-fluorophenyl)propan-1-one is sourced from PubChem (CID 134624784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).