1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone

C9H4BrClF4O — CID 171001615

IUPAC1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C9H4BrClF4O/c10-5-2-1-4(6(16)3-11)7(8(5)12)9(13,14)15/h1-2H,3H2
InChIKeyHTCWHDYGUJOWAW-UHFFFAOYSA-N
MW319.48 g/mol
LogP4.03
Rot. Bonds2

About 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone

1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone (PubChem CID 171001615) has the molecular formula C9H4BrClF4O and a molecular weight of 319.48 g/mol. Its IUPAC name is 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone.

Molecular Properties

Compound Name1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
PubChem CID171001615
Molecular FormulaC9H4BrClF4O
Molecular Weight319.48 g/mol
Exact Mass317.91
IUPAC Name1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone
SMILESO=C(CCl)c1ccc(Br)c(F)c1C(F)(F)F
InChIInChI=1S/C9H4BrClF4O/c10-5-2-1-4(6(16)3-11)7(8(5)12)9(13,14)15/h1-2H,3H2
InChIKeyHTCWHDYGUJOWAW-UHFFFAOYSA-N
XLogP4.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.48
LogP ≤ 54.03
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

1-[4-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-chloroethanone
CID 171005402
methyl 4-bromo-3-fluoro-2-(trifluoromethyl)benzoate
CID 67352846
4-bromo-2-fluoro-3-(trifluoromethyl)benzoic acid
CID 19358335
3-(2-chloroacetyl)-6-hydroxy-2-(trifluoromethyl)benzonitrile
CID 171019260
1-[4-bromo-2-fluoro-3-(trifluoromethyl)phenyl]ethanone
CID 163339150
1-(3-bromo-2-fluoro-6-hydroxyphenyl)-2-chloroethanone
CID 130868467
2-chloro-1-(2,3-difluoro-4-methylphenyl)ethanone
CID 130981144
3-(2-chloroacetyl)-6-formyl-2-(trifluoromethyl)benzonitrile
CID 171013283
2-chloro-1-(2,3-difluoro-4-hydroxyphenyl)ethanone
CID 130769171
1-[4-bromo-3-fluoro-2-(trifluoromethyl)anilino]-3-chloropropan-2-ol
CID 168640904
1-(4-bromo-3-chloro-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 106761854
1-(2-bromo-4-chlorophenyl)-2-chloroethanone
CID 103693977

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone?
The IUPAC name of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone (CID 171001615) is 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone.
What is the SMILES notation for 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone?
The canonical SMILES for 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone is O=C(CCl)c1ccc(Br)c(F)c1C(F)(F)F.
What is the InChIKey of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone?
The InChIKey is HTCWHDYGUJOWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrClF4O/c10-5-2-1-4(6(16)3-11)7(8(5)12)9(13,14)15/h1-2H,3H2.
What are the key properties of 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone?
1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone has a molecular weight of 319.48 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-fluoro-2-(trifluoromethyl)phenyl]-2-chloroethanone is sourced from PubChem (CID 171001615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).