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

C9H5BrF3NO3 — CID 131878866

IUPAC2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF3NO3/c10-4-8(15)5-1-6(9(11,12)13)3-7(2-5)14(16)17/h1-3H,4H2
InChIKeyNQMHLWRBILBTDH-UHFFFAOYSA-N
MW312.04 g/mol
LogP3.19
Rot. Bonds3

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

2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 131878866) has the molecular formula C9H5BrF3NO3 and a molecular weight of 312.04 g/mol. Its IUPAC name is 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
PubChem CID131878866
Molecular FormulaC9H5BrF3NO3
Molecular Weight312.04 g/mol
Exact Mass310.94
IUPAC Name2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CBr)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1
InChIInChI=1S/C9H5BrF3NO3/c10-4-8(15)5-1-6(9(11,12)13)3-7(2-5)14(16)17/h1-3H,4H2
InChIKeyNQMHLWRBILBTDH-UHFFFAOYSA-N
XLogP3.19
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.04
LogP ≤ 53.19
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

azetidin-1-yl-[3-nitro-5-(trifluoromethyl)phenyl]methanone
CID 57431439
1-[3,5-bis(trifluoromethyl)phenyl]-2-(4-nitrophenyl)sulfonylethanone
CID 162413850
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
3-nitro-N-(2-pyrrolidin-1-ylethyl)-5-(trifluoromethyl)benzamide
CID 163362867
1-[3-nitro-5-(trifluoromethyl)phenyl]propane-1,2,3-triol
CID 170818802
2-amino-1-(3,5-dinitrophenyl)ethanone
CID 165357748
1-[3-(1,1-difluoro-2-methoxyethyl)-5-nitrophenyl]ethanone
CID 172679884
3,5-dinitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 9097997
2-methoxy-N-[3-nitro-5-(trifluoromethyl)phenyl]acetamide
CID 90020182
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
tert-butyl-[1-[3-nitro-5-(trifluoromethyl)phenyl]prop-2-enylideneamino]-oxidosulfanium
CID 174103434
N-[2-(3-methylpyrrolidin-1-yl)ethyl]-3-nitro-5-(trifluoromethyl)benzamide
CID 175229942

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone (CID 131878866) is 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone is O=C(CBr)c1cc([N+](=O)[O-])cc(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NQMHLWRBILBTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NO3/c10-4-8(15)5-1-6(9(11,12)13)3-7(2-5)14(16)17/h1-3H,4H2.
What are the key properties of 2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone?
2-bromo-1-[3-nitro-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 312.04 g/mol, XLogP of 3.19, 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-nitro-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 131878866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).