1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one

C10H8BrF3O2 — CID 131320765

IUPAC1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C10H8BrF3O2/c1-5(15)9(11)7-4-6(16-10(13)14)2-3-8(7)12/h2-4,9-10H,1H3
InChIKeyUJZLBMPHIKQYRA-UHFFFAOYSA-N
MW297.07 g/mol
LogP3.45
Rot. Bonds4

About 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one

1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one (PubChem CID 131320765) has the molecular formula C10H8BrF3O2 and a molecular weight of 297.07 g/mol. Its IUPAC name is 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
PubChem CID131320765
Molecular FormulaC10H8BrF3O2
Molecular Weight297.07 g/mol
Exact Mass295.97
IUPAC Name1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one
SMILESCC(=O)C(Br)c1cc(OC(F)F)ccc1F
InChIInChI=1S/C10H8BrF3O2/c1-5(15)9(11)7-4-6(16-10(13)14)2-3-8(7)12/h2-4,9-10H,1H3
InChIKeyUJZLBMPHIKQYRA-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.07
LogP ≤ 53.45
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

1-bromo-1-[5-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134616010
1-bromo-1-[4-(difluoromethoxy)-2-methylsulfanylphenyl]propan-2-one
CID 134615938
2-(1-bromo-2-oxopropyl)-5-(difluoromethoxy)benzaldehyde
CID 170837191
1-bromo-1-(2-fluoro-5-sulfanylphenyl)propan-2-one
CID 131170056
1-bromo-1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-2-one
CID 134615669
1-[4-amino-2-(difluoromethoxy)phenyl]-1-bromopropan-2-one
CID 131290072
1-bromo-1-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-2-one
CID 131597711
1-bromo-1-[2-(difluoromethoxy)-3-hydroxyphenyl]propan-2-one
CID 131597712
1-bromo-1-[4-(difluoromethoxy)-3-methylsulfanylphenyl]propan-2-one
CID 134615945
4-(difluoromethoxy)-2-fluoro-1-methylbenzene;ethane
CID 142506670
(1R)-1-[4-(difluoromethoxy)-2-fluorophenyl]ethanol
CID 107720298
1-bromo-1-(2-fluoro-4-hydroxyphenyl)propan-2-one
CID 131061546

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one (CID 131320765) is 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one is CC(=O)C(Br)c1cc(OC(F)F)ccc1F.
What is the InChIKey of 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one?
The InChIKey is UJZLBMPHIKQYRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3O2/c1-5(15)9(11)7-4-6(16-10(13)14)2-3-8(7)12/h2-4,9-10H,1H3.
What are the key properties of 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one?
1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one has a molecular weight of 297.07 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[5-(difluoromethoxy)-2-fluorophenyl]propan-2-one is sourced from PubChem (CID 131320765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).