1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone

C9H6BrF3O2 — CID 171000586

IUPAC1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)F)c(Br)c1F
InChIInChI=1S/C9H6BrF3O2/c1-4(14)5-2-3-6(15-9(12)13)7(10)8(5)11/h2-3,9H,1H3
InChIKeyPFEAZQUCTBVHEN-UHFFFAOYSA-N
MW283.04 g/mol
LogP3.39
Rot. Bonds3

About 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone

1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone (PubChem CID 171000586) has the molecular formula C9H6BrF3O2 and a molecular weight of 283.04 g/mol. Its IUPAC name is 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone
PubChem CID171000586
Molecular FormulaC9H6BrF3O2
Molecular Weight283.04 g/mol
Exact Mass281.95
IUPAC Name1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone
SMILESCC(=O)c1ccc(OC(F)F)c(Br)c1F
InChIInChI=1S/C9H6BrF3O2/c1-4(14)5-2-3-6(15-9(12)13)7(10)8(5)11/h2-3,9H,1H3
InChIKeyPFEAZQUCTBVHEN-UHFFFAOYSA-N
XLogP3.39
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.04
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(difluoromethoxy)-2-ethyl-3-fluorophenyl]ethanone
CID 171031684
1-[2-bromo-6-chloro-3-(difluoromethoxy)phenyl]ethanone
CID 131586322
1-[2-bromo-5-(difluoromethoxy)-4-methylphenyl]ethanone
CID 131290897
1-[2-(difluoromethoxy)-3-fluoro-4-methylphenyl]ethanone
CID 131616132
1-[2-bromo-3-chloro-6-(difluoromethoxy)phenyl]ethanone
CID 131586320
1-[2-bromo-5-chloro-4-(difluoromethoxy)phenyl]ethanone
CID 131587225
1-[2-bromo-6-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone
CID 171032948
1-[3-bromo-2-fluoro-4-(trifluoromethyl)phenyl]ethanone
CID 171007548
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840
1-[3-bromo-5-(difluoromethoxy)-2-fluorophenyl]ethanone
CID 131599898
1-[5-bromo-2-(difluoromethoxy)-4-iodophenyl]ethanone
CID 131597786

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone?
The IUPAC name of 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone (CID 171000586) is 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone is CC(=O)c1ccc(OC(F)F)c(Br)c1F.
What is the InChIKey of 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone?
The InChIKey is PFEAZQUCTBVHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O2/c1-4(14)5-2-3-6(15-9(12)13)7(10)8(5)11/h2-3,9H,1H3.
What are the key properties of 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone?
1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone has a molecular weight of 283.04 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone is sourced from PubChem (CID 171000586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).