3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one

C10H8BrF3O — CID 134625173

IUPAC3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
SMILESO=C(CCBr)c1c(F)cccc1C(F)F
InChIInChI=1S/C10H8BrF3O/c11-5-4-8(15)9-6(10(13)14)2-1-3-7(9)12/h1-3,10H,4-5H2
InChIKeyCJMQXUMRRNLVMK-UHFFFAOYSA-N
MW281.07 g/mol
LogP3.73
Rot. Bonds4

About 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one

3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one (PubChem CID 134625173) has the molecular formula C10H8BrF3O and a molecular weight of 281.07 g/mol. Its IUPAC name is 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
PubChem CID134625173
Molecular FormulaC10H8BrF3O
Molecular Weight281.07 g/mol
Exact Mass279.97
IUPAC Name3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one
SMILESO=C(CCBr)c1c(F)cccc1C(F)F
InChIInChI=1S/C10H8BrF3O/c11-5-4-8(15)9-6(10(13)14)2-1-3-7(9)12/h1-3,10H,4-5H2
InChIKeyCJMQXUMRRNLVMK-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.07
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-[2-(difluoromethyl)-6-methoxyphenyl]propan-1-one
CID 134625176
5-bromo-1-(2,6-difluorophenyl)pentan-1-one
CID 146010071
3-bromo-1-[2-(bromomethyl)-3-(difluoromethyl)phenyl]propan-1-one
CID 131417026
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
3-bromo-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-one
CID 134625407
2-(3-bromopropyl)-6-(difluoromethyl)benzoic acid
CID 118819589
2-bromo-1-[2-(difluoromethyl)phenyl]ethanone
CID 177183939
bromoethane;1-(2,6-difluorophenyl)butan-1-one;1-(2,6-difluorophenyl)ethanone;methane
CID 160628964
2-(3-bromo-1,2-dihydroxypropyl)-6-fluorobenzoic acid
CID 171860258
2,3-dibromo-1-(2,6-difluorophenyl)propan-1-one
CID 130136886
3-bromo-1-(2,6-diethoxyphenyl)propan-1-one
CID 134624450
3-bromo-1-[2-(difluoromethoxy)-6-(trifluoromethoxy)phenyl]propan-1-one
CID 134625148

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one (CID 134625173) is 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one is O=C(CCBr)c1c(F)cccc1C(F)F.
What is the InChIKey of 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one?
The InChIKey is CJMQXUMRRNLVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O/c11-5-4-8(15)9-6(10(13)14)2-1-3-7(9)12/h1-3,10H,4-5H2.
What are the key properties of 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one?
3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one has a molecular weight of 281.07 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[2-(difluoromethyl)-6-fluorophenyl]propan-1-one is sourced from PubChem (CID 134625173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).