3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one

C10H10BrFO2 — CID 134658322

IUPAC3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(=O)CCBr)c1F
InChIInChI=1S/C10H10BrFO2/c1-14-9-4-2-3-7(10(9)12)8(13)5-6-11/h2-4H,5-6H2,1H3
InChIKeyTWAKPGDEVWGFNE-UHFFFAOYSA-N
MW261.09 g/mol
LogP2.80
Rot. Bonds4

About 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one

3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one (PubChem CID 134658322) has the molecular formula C10H10BrFO2 and a molecular weight of 261.09 g/mol. Its IUPAC name is 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
PubChem CID134658322
Molecular FormulaC10H10BrFO2
Molecular Weight261.09 g/mol
Exact Mass259.98
IUPAC Name3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one
SMILESCOc1cccc(C(=O)CCBr)c1F
InChIInChI=1S/C10H10BrFO2/c1-14-9-4-2-3-7(10(9)12)8(13)5-6-11/h2-4H,5-6H2,1H3
InChIKeyTWAKPGDEVWGFNE-UHFFFAOYSA-N
XLogP2.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.09
LogP ≤ 52.80
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
bis(2-fluoro-3-methoxyphenyl)methanone
CID 70479796
3-bromo-1-[2-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 134625135
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
2-ethyl-1-(2-fluoro-3-methoxyphenyl)butan-1-one
CID 115792771
1-(2-fluoro-3-methoxyphenyl)-2-(4-methylphenyl)ethanone
CID 82808065
1-(2-fluoro-3-methoxyphenyl)-2,2-dimethylpropan-1-one
CID 82807864
1-(2-fluoro-3-methoxyphenyl)prop-2-en-1-one
CID 103453675
1-(2-fluoro-3-methoxyphenyl)-2-pyridin-4-ylethanone
CID 82808484
1-(2-fluoro-3-methoxyphenyl)-2-phenylsulfanylethanone
CID 82808492
3-amino-3-cyclopropyl-1-(2-fluoro-3-methoxyphenyl)propan-1-one
CID 116608834
3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one (CID 134658322) is 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one is COc1cccc(C(=O)CCBr)c1F.
What is the InChIKey of 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one?
The InChIKey is TWAKPGDEVWGFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFO2/c1-14-9-4-2-3-7(10(9)12)8(13)5-6-11/h2-4H,5-6H2,1H3.
What are the key properties of 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one?
3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one has a molecular weight of 261.09 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(2-fluoro-3-methoxyphenyl)propan-1-one is sourced from PubChem (CID 134658322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).