2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone

C9H4Br2F3NO3 — CID 171003276

IUPAC2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1c([N+](=O)[O-])ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H4Br2F3NO3/c10-3-6(16)7-5(15(17)18)2-1-4(11)8(7)9(12,13)14/h1-2H,3H2
InChIKeyGYZYZBAJEVAYBF-UHFFFAOYSA-N
MW390.94 g/mol
LogP3.95
Rot. Bonds3

About 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone

2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 171003276) has the molecular formula C9H4Br2F3NO3 and a molecular weight of 390.94 g/mol. Its IUPAC name is 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
PubChem CID171003276
Molecular FormulaC9H4Br2F3NO3
Molecular Weight390.94 g/mol
Exact Mass388.85
IUPAC Name2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1c([N+](=O)[O-])ccc(Br)c1C(F)(F)F
InChIInChI=1S/C9H4Br2F3NO3/c10-3-6(16)7-5(15(17)18)2-1-4(11)8(7)9(12,13)14/h1-2H,3H2
InChIKeyGYZYZBAJEVAYBF-UHFFFAOYSA-N
XLogP3.95
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.94
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-3-hydroxy-6-nitrophenyl)-2-bromoethanone
CID 171022950
2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 171000450
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
[2-bromo-4-nitro-3-(trifluoromethyl)phenyl]methanol
CID 171002761
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
1-[2-bromo-6-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171003034
2-bromo-4-nitro-3-(trifluoromethyl)benzoyl chloride
CID 171002540
4-(2-bromoacetyl)-2-nitro-3-(trifluoromethyl)benzonitrile
CID 170996585
2-bromo-1-(2-bromo-4-methoxy-6-nitrophenyl)ethanone
CID 171007807
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
2-(2-bromoacetyl)-3-iodo-4-nitrobenzonitrile
CID 171025784

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone (CID 171003276) is 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone is O=C(CBr)c1c([N+](=O)[O-])ccc(Br)c1C(F)(F)F.
What is the InChIKey of 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GYZYZBAJEVAYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2F3NO3/c10-3-6(16)7-5(15(17)18)2-1-4(11)8(7)9(12,13)14/h1-2H,3H2.
What are the key properties of 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 390.94 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171003276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).