2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone

C9H4Br2F4O — CID 171001768

IUPAC2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(Br)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4Br2F4O/c10-3-7(16)4-1-5(9(13,14)15)8(12)6(11)2-4/h1-2H,3H2
InChIKeyNJAOVIGCWIVLMK-UHFFFAOYSA-N
MW363.93 g/mol
LogP4.18
Rot. Bonds2

About 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 171001768) has the molecular formula C9H4Br2F4O and a molecular weight of 363.93 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID171001768
Molecular FormulaC9H4Br2F4O
Molecular Weight363.93 g/mol
Exact Mass361.86
IUPAC Name2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc(Br)c(F)c(C(F)(F)F)c1
InChIInChI=1S/C9H4Br2F4O/c10-3-7(16)4-1-5(9(13,14)15)8(12)6(11)2-4/h1-2H,3H2
InChIKeyNJAOVIGCWIVLMK-UHFFFAOYSA-N
XLogP4.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.93
LogP ≤ 54.18
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-[3-bromo-4-chloro-5-(trifluoromethyl)phenyl]-2-chloroethanone
CID 146675887
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-bromoethanone
CID 13355521
2-bromo-1-[4-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 91882617
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
4-(2-bromoacetyl)-2-methyl-6-(trifluoromethyl)benzonitrile
CID 171028239
6-(2-bromoacetyl)-4-(trifluoromethyl)-2,3-dihydroisoindol-1-one
CID 167420919
1-[4-fluoro-3,5-bis(trifluoromethyl)phenyl]-4-[4-fluoro-3-methyl-5-(trifluoromethyl)phenyl]butane-1,4-dione
CID 174243395
1-bromo-5-(difluoromethyl)-2-fluoro-3-(trifluoromethyl)benzene
CID 154701053
3-bromo-4-(bromomethyl)-5-(trifluoromethyl)benzoate
CID 151020014
1-bromo-2,3,4-trifluoro-5-(trifluoromethyl)benzene
CID 87725654
3-bromo-4-chloro-5-(trifluoromethyl)benzamide
CID 146676133
1-[3,4-dibromo-5-(trifluoromethyl)phenyl]-2,2,2-trifluoroethanone
CID 175185257

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone (CID 171001768) is 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone is O=C(CBr)c1cc(Br)c(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NJAOVIGCWIVLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F4O/c10-3-7(16)4-1-5(9(13,14)15)8(12)6(11)2-4/h1-2H,3H2.
What are the key properties of 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 363.93 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-4-fluoro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171001768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).