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

C9H6BrF3O — CID 131278161

IUPAC1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1c(C(F)F)ccc(Br)c1F
InChIInChI=1S/C9H6BrF3O/c1-4(14)7-5(9(12)13)2-3-6(10)8(7)11/h2-3,9H,1H3
InChIKeyMAHRRJLOCCGULD-UHFFFAOYSA-N
MW267.04 g/mol
LogP3.73
Rot. Bonds2

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

1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone (PubChem CID 131278161) has the molecular formula C9H6BrF3O and a molecular weight of 267.04 g/mol. Its IUPAC name is 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone
PubChem CID131278161
Molecular FormulaC9H6BrF3O
Molecular Weight267.04 g/mol
Exact Mass265.96
IUPAC Name1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone
SMILESCC(=O)c1c(C(F)F)ccc(Br)c1F
InChIInChI=1S/C9H6BrF3O/c1-4(14)7-5(9(12)13)2-3-6(10)8(7)11/h2-3,9H,1H3
InChIKeyMAHRRJLOCCGULD-UHFFFAOYSA-N
XLogP3.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.04
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-6-chloro-2-fluorophenyl)ethanone
CID 83409943
1-[2-bromo-6-(difluoromethyl)-4-fluorophenyl]ethanone
CID 131295838
1-(3,5-dibromo-2,6-difluorophenyl)ethanone
CID 131033339
1-[3-amino-6-(difluoromethyl)-2-methylphenyl]ethanone
CID 170996729
3-bromo-2-chloro-6-(difluoromethyl)benzoic acid
CID 131362271
1-[2-bromo-6-(difluoromethyl)-4-hydroxyphenyl]ethanone
CID 131572162
1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone
CID 131329067
3-bromo-N-[(3S)-2,2-difluoro-3-(4-fluorophenyl)-3-hydroxypropyl]-6-(difluoromethyl)-2-fluorobenzamide
CID 163265679
1-[2-bromo-6-(difluoromethoxy)-3-(difluoromethyl)phenyl]ethanone
CID 171032948
1-[2,3-dibromo-4-(difluoromethyl)phenyl]ethanone
CID 171010271
1-[3-amino-6-bromo-2-(difluoromethyl)phenyl]ethanone
CID 171026881
3,6-dibromo-2-fluorobenzamide
CID 121228046

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone?
The IUPAC name of 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone (CID 131278161) is 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone.
What is the SMILES notation for 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone?
The canonical SMILES for 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone is CC(=O)c1c(C(F)F)ccc(Br)c1F.
What is the InChIKey of 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone?
The InChIKey is MAHRRJLOCCGULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O/c1-4(14)7-5(9(12)13)2-3-6(10)8(7)11/h2-3,9H,1H3.
What are the key properties of 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone?
1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone has a molecular weight of 267.04 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone is sourced from PubChem (CID 131278161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).