3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one

C10H8BrF3O2 — CID 134625396

IUPAC3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C10H8BrF3O2/c11-4-3-8(15)6-1-2-9(7(12)5-6)16-10(13)14/h1-2,5,10H,3-4H2
InChIKeyCFJYCOBPPCKUBD-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.39
Rot. Bonds5

About 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one

3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one (PubChem CID 134625396) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
PubChem CID134625396
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
SMILESO=C(CCBr)c1ccc(OC(F)F)c(F)c1
InChIInChI=1S/C10H8BrF3O2/c11-4-3-8(15)6-1-2-9(7(12)5-6)16-10(13)14/h1-2,5,10H,3-4H2
InChIKeyCFJYCOBPPCKUBD-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.39
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-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
4-(difluoromethoxy)-3-fluorobenzamide
CID 90825397
3-bromo-1-[4-(difluoromethyl)-3-fluorophenyl]propan-1-one
CID 134625407
2-bromo-1-(3-fluoro-4-propan-2-yloxyphenyl)ethanone
CID 82489135
3-bromo-1-[3-(difluoromethyl)-4-fluorophenyl]propan-1-one
CID 134625282
4-(difluoromethoxy)-3-fluoro-N-methylbenzamide
CID 126769270
3-bromo-1-[3-fluoro-4-(hydroxymethyl)phenyl]propan-1-one
CID 134624843
4-(difluoromethoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107666402
3-bromo-1-[2-(difluoromethoxy)-4-methylsulfanylphenyl]propan-1-one
CID 134624351
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
CID 134625308
3-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one (CID 134625396) is 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one is O=C(CCBr)c1ccc(OC(F)F)c(F)c1.
What is the InChIKey of 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one?
The InChIKey is CFJYCOBPPCKUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c11-4-3-8(15)6-1-2-9(7(12)5-6)16-10(13)14/h1-2,5,10H,3-4H2.
What are the key properties of 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one?
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one has a molecular weight of 297.07 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one is sourced from PubChem (CID 134625396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).